hexakis(carbamothioic S-acid);ethane;hexakis(O-ethyl N,N-diethylcarbamothioate);O-propan-2-yl N,N-diethylcarbamothioate;bis(O-propyl carbamothioate);O-propyl N,N-diethylcarbamothioate

C76H172N16O16S16 — CID 174506909

IUPAChexakis(carbamothioic S-acid);ethane;hexakis(O-ethyl N,N-diethylcarbamothioate);O-propan-2-yl N,N-diethylcarbamothioate;bis(O-propyl carbamothioate);O-propyl N,N-diethylcarbamothioate
SMILESCC.CC.CCCOC(=S)N(CC)CC.CCCOC(N)=S.CCCOC(N)=S.CCN(CC)C(=S)OC(C)C.CCOC(=S)N(CC)CC.CCOC(=S)N(CC)CC.CCOC(=S)N(CC)CC.CCOC(=S)N(CC)CC.CCOC(=S)N(CC)CC.CCOC(=S)N(CC)CC.NC(=O)S.NC(=O)S.NC(=O)S.NC(=O)S.NC(=O)S.NC(=O)S
InChIInChI=1S/2C8H17NOS.6C7H15NOS.2C4H9NOS.2C2H6.6CH3NOS/c1-5-9(6-2)8(11)10-7(3)4;1-4-7-10-8(11)9(5-2)6-3;6*1-4-8(5-2)7(10)9-6-3;2*1-2-3-6-4(5)7;2*1-2;6*2-1(3)4/h7H,5-6H2,1-4H3;4-7H2,1-3H3;6*4-6H2,1-3H3;2*2-3H2,1H3,(H2,5,7);2*1-2H3;6*(H3,2,3,4)
InChIKeyXIIBLASQJAVMMA-UHFFFAOYSA-N
MW2079.38 g/mol
LogP17.31
Rot. Bonds29

About hexakis(carbamothioic S-acid);ethane;hexakis(O-ethyl N,N-diethylcarbamothioate);O-propan-2-yl N,N-diethylcarbamothioate;bis(O-propyl carbamothioate);O-propyl N,N-diethylcarbamothioate

hexakis(carbamothioic S-acid);ethane;hexakis(O-ethyl N,N-diethylcarbamothioate);O-propan-2-yl N,N-diethylcarbamothioate;bis(O-propyl carbamothioate);O-propyl N,N-diethylcarbamothioate (PubChem CID 174506909) has the molecular formula C76H172N16O16S16 and a molecular weight of 2079.38 g/mol. Its IUPAC name is hexakis(carbamothioic S-acid);ethane;hexakis(O-ethyl N,N-diethylcarbamothioate);O-propan-2-yl N,N-diethylcarbamothioate;bis(O-propyl carbamothioate);O-propyl N,N-diethylcarbamothioate.

Molecular Properties

Compound Namehexakis(carbamothioic S-acid);ethane;hexakis(O-ethyl N,N-diethylcarbamothioate);O-propan-2-yl N,N-diethylcarbamothioate;bis(O-propyl carbamothioate);O-propyl N,N-diethylcarbamothioate
PubChem CID174506909
Molecular FormulaC76H172N16O16S16
Molecular Weight2079.38 g/mol
Exact Mass2076.87
IUPAC Namehexakis(carbamothioic S-acid);ethane;hexakis(O-ethyl N,N-diethylcarbamothioate);O-propan-2-yl N,N-diethylcarbamothioate;bis(O-propyl carbamothioate);O-propyl N,N-diethylcarbamothioate
SMILESCC.CC.CCCOC(=S)N(CC)CC.CCCOC(N)=S.CCCOC(N)=S.CCN(CC)C(=S)OC(C)C.CCOC(=S)N(CC)CC.CCOC(=S)N(CC)CC.CCOC(=S)N(CC)CC.CCOC(=S)N(CC)CC.CCOC(=S)N(CC)CC.CCOC(=S)N(CC)CC.NC(=O)S.NC(=O)S.NC(=O)S.NC(=O)S.NC(=O)S.NC(=O)S
InChIInChI=1S/2C8H17NOS.6C7H15NOS.2C4H9NOS.2C2H6.6CH3NOS/c1-5-9(6-2)8(11)10-7(3)4;1-4-7-10-8(11)9(5-2)6-3;6*1-4-8(5-2)7(10)9-6-3;2*1-2-3-6-4(5)7;2*1-2;6*2-1(3)4/h7H,5-6H2,1-4H3;4-7H2,1-3H3;6*4-6H2,1-3H3;2*2-3H2,1H3,(H2,5,7);2*1-2H3;6*(H3,2,3,4)
InChIKeyXIIBLASQJAVMMA-UHFFFAOYSA-N
XLogP17.31
TPSA428.80 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds29
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002079.38
LogP ≤ 517.31
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze hexakis(carbamothioic S-acid);ethane;hexakis(O-ethyl N,N-diethylcarbamothioate);O-propan-2-yl N,N-diethylcarbamothioate;bis(O-propyl carbamothioate);O-propyl N,N-diethylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate
CID 174420306
carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene
CID 174345496
carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate
CID 87217937
O-(3-oxobutan-2-yl) N,N-diethylcarbamothioate
CID 88806151
O-propyl N-butyl-N-ethylcarbamothioate
CID 19870866
O-butyl carbamothioate;O-propan-2-yl carbamothioate
CID 175047915
carbamothioic S-acid;O-hexyl carbamothioate
CID 87854692
CID 87593749
CID 87593749
carbamothioic S-acid;diethylcarbamothioic S-acid;ethane;trihydrochloride
CID 174436109
1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate
CID 54225091
1-O-ethyl 2-O-propyl oxalate
CID 6420312
2-(diethylcarbamothioyloxy)ethyl-trimethylazanium
CID 88526633

Frequently Asked Questions

What is the IUPAC name of hexakis(carbamothioic S-acid);ethane;hexakis(O-ethyl N,N-diethylcarbamothioate);O-propan-2-yl N,N-diethylcarbamothioate;bis(O-propyl carbamothioate);O-propyl N,N-diethylcarbamothioate?
The IUPAC name of hexakis(carbamothioic S-acid);ethane;hexakis(O-ethyl N,N-diethylcarbamothioate);O-propan-2-yl N,N-diethylcarbamothioate;bis(O-propyl carbamothioate);O-propyl N,N-diethylcarbamothioate (CID 174506909) is hexakis(carbamothioic S-acid);ethane;hexakis(O-ethyl N,N-diethylcarbamothioate);O-propan-2-yl N,N-diethylcarbamothioate;bis(O-propyl carbamothioate);O-propyl N,N-diethylcarbamothioate.
What is the SMILES notation for hexakis(carbamothioic S-acid);ethane;hexakis(O-ethyl N,N-diethylcarbamothioate);O-propan-2-yl N,N-diethylcarbamothioate;bis(O-propyl carbamothioate);O-propyl N,N-diethylcarbamothioate?
The canonical SMILES for hexakis(carbamothioic S-acid);ethane;hexakis(O-ethyl N,N-diethylcarbamothioate);O-propan-2-yl N,N-diethylcarbamothioate;bis(O-propyl carbamothioate);O-propyl N,N-diethylcarbamothioate is CC.CC.CCCOC(=S)N(CC)CC.CCCOC(N)=S.CCCOC(N)=S.CCN(CC)C(=S)OC(C)C.CCOC(=S)N(CC)CC.CCOC(=S)N(CC)CC.CCOC(=S)N(CC)CC.CCOC(=S)N(CC)CC.CCOC(=S)N(CC)CC.CCOC(=S)N(CC)CC.NC(=O)S.NC(=O)S.NC(=O)S.NC(=O)S.NC(=O)S.NC(=O)S.
What is the InChIKey of hexakis(carbamothioic S-acid);ethane;hexakis(O-ethyl N,N-diethylcarbamothioate);O-propan-2-yl N,N-diethylcarbamothioate;bis(O-propyl carbamothioate);O-propyl N,N-diethylcarbamothioate?
The InChIKey is XIIBLASQJAVMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H17NOS.6C7H15NOS.2C4H9NOS.2C2H6.6CH3NOS/c1-5-9(6-2)8(11)10-7(3)4;1-4-7-10-8(11)9(5-2)6-3;6*1-4-8(5-2)7(10)9-6-3;2*1-2-3-6-4(5)7;2*1-2;6*2-1(3)4/h7H,5-6H2,1-4H3;4-7H2,1-3H3;6*4-6H2,1-3H3;2*2-3H2,1H3,(H2,5,7);2*1-2H3;6*(H3,2,3,4).
What are the key properties of hexakis(carbamothioic S-acid);ethane;hexakis(O-ethyl N,N-diethylcarbamothioate);O-propan-2-yl N,N-diethylcarbamothioate;bis(O-propyl carbamothioate);O-propyl N,N-diethylcarbamothioate?
hexakis(carbamothioic S-acid);ethane;hexakis(O-ethyl N,N-diethylcarbamothioate);O-propan-2-yl N,N-diethylcarbamothioate;bis(O-propyl carbamothioate);O-propyl N,N-diethylcarbamothioate has a molecular weight of 2079.38 g/mol, XLogP of 17.31, 29 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(carbamothioic S-acid);ethane;hexakis(O-ethyl N,N-diethylcarbamothioate);O-propan-2-yl N,N-diethylcarbamothioate;bis(O-propyl carbamothioate);O-propyl N,N-diethylcarbamothioate is sourced from PubChem (CID 174506909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).