carbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate

C21H45N3O3S3 — CID 88676434

IUPACcarbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate
SMILESCCCN(CCC)C(=O)SCC.CCSC(=O)N(CC(C)C)CC(C)C.NC(=O)S
InChIInChI=1S/C11H23NOS.C9H19NOS.CH3NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5;1-4-7-10(8-5-2)9(11)12-6-3;2-1(3)4/h9-10H,6-8H2,1-5H3;4-8H2,1-3H3;(H3,2,3,4)
InChIKeyIXTTYHXGXUDKFG-UHFFFAOYSA-N
MW483.81 g/mol
LogP6.45
Rot. Bonds10

About carbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate

carbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate (PubChem CID 88676434) has the molecular formula C21H45N3O3S3 and a molecular weight of 483.81 g/mol. Its IUPAC name is carbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate
PubChem CID88676434
Molecular FormulaC21H45N3O3S3
Molecular Weight483.81 g/mol
Exact Mass483.26
IUPAC Namecarbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate
SMILESCCCN(CCC)C(=O)SCC.CCSC(=O)N(CC(C)C)CC(C)C.NC(=O)S
InChIInChI=1S/C11H23NOS.C9H19NOS.CH3NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5;1-4-7-10(8-5-2)9(11)12-6-3;2-1(3)4/h9-10H,6-8H2,1-5H3;4-8H2,1-3H3;(H3,2,3,4)
InChIKeyIXTTYHXGXUDKFG-UHFFFAOYSA-N
XLogP6.45
TPSA83.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.81
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl N,N-bis(2-methylpropyl)carbamothioate;manganese
CID 88818458
S-ethyl N,N-bis(2-methylpropyl)carbamothioate;titanium
CID 87157632
ethene;S-ethyl N,N-bis(2-methylpropyl)carbamothioate
CID 87296608
magnesium;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;hydride;titanium
CID 173386535
butane;S-ethyl N,N-dipropylcarbamothioate
CID 88766037
S-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate
CID 71370940
2-acetyloxyethyl acetate;ethane-1,2-diol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate
CID 87080572
S-ethyl N,N-bis(2-methylpropyl)carbamothioate;2-hydroxyethyl acetate
CID 139485074
2-ethoxyethanol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate
CID 87080557
sodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride
CID 173333839
butyl(2-methylpropyl)carbamothioic S-acid
CID 88753781
S-ethyl N,N-dipropylcarbamothioate;[ethylsulfanyl(hydroxy)methylidene]-dipropylazanium
CID 172681056

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate?
The IUPAC name of carbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate (CID 88676434) is carbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate.
What is the SMILES notation for carbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate?
The canonical SMILES for carbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate is CCCN(CCC)C(=O)SCC.CCSC(=O)N(CC(C)C)CC(C)C.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate?
The InChIKey is IXTTYHXGXUDKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS.C9H19NOS.CH3NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5;1-4-7-10(8-5-2)9(11)12-6-3;2-1(3)4/h9-10H,6-8H2,1-5H3;4-8H2,1-3H3;(H3,2,3,4).
What are the key properties of carbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate?
carbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate has a molecular weight of 483.81 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate is sourced from PubChem (CID 88676434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).