S-propyl N,N-dipropylcarbamothioate;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate

C20H37Cl3N2O2S2 — CID 87387686

IUPACS-propyl N,N-dipropylcarbamothioate;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate
SMILESCC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C.CCCSC(=O)N(CCC)CCC
InChIInChI=1S/C10H16Cl3NOS.C10H21NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13;1-4-7-11(8-5-2)10(12)13-9-6-3/h6-7H,5H2,1-4H3;4-9H2,1-3H3
InChIKeyGCIUMZPLPVBBAY-UHFFFAOYSA-N
MW508.02 g/mol
LogP8.22
Rot. Bonds10

About S-propyl N,N-dipropylcarbamothioate;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate

S-propyl N,N-dipropylcarbamothioate;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate (PubChem CID 87387686) has the molecular formula C20H37Cl3N2O2S2 and a molecular weight of 508.02 g/mol. Its IUPAC name is S-propyl N,N-dipropylcarbamothioate;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate.

Molecular Properties

Compound NameS-propyl N,N-dipropylcarbamothioate;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate
PubChem CID87387686
Molecular FormulaC20H37Cl3N2O2S2
Molecular Weight508.02 g/mol
Exact Mass506.14
IUPAC NameS-propyl N,N-dipropylcarbamothioate;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate
SMILESCC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C.CCCSC(=O)N(CCC)CCC
InChIInChI=1S/C10H16Cl3NOS.C10H21NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13;1-4-7-11(8-5-2)10(12)13-9-6-3/h6-7H,5H2,1-4H3;4-9H2,1-3H3
InChIKeyGCIUMZPLPVBBAY-UHFFFAOYSA-N
XLogP8.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butane;S-ethyl N,N-dipropylcarbamothioate
CID 88766037
S-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate
CID 71370940
S-propyl N,N-dimethylcarbamothioate
CID 13228568
3-butan-2-yl-1,1-dipropylurea
CID 17217773
carbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate
CID 88676434
2-(dipropylamino)-2-oxoacetyl chloride
CID 131861907
bis(propylsulfanyl)methanone
CID 536266
S-(1,2-dichloroprop-1-enyl) N,N-di(propan-2-yl)carbamothioate
CID 56627222
S-chloro N,N-di(propan-2-yl)carbamothioate
CID 20975381
lithium N,N-dipropylacetamide
CID 10997201
2-[3-[2-(dipropylamino)-2-oxoethyl]sulfanylpropylsulfanyl]-N,N-dipropylacetamide
CID 71326230
2-chloro-N,N-dipropylbutanamide
CID 121204586

Frequently Asked Questions

What is the IUPAC name of S-propyl N,N-dipropylcarbamothioate;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate?
The IUPAC name of S-propyl N,N-dipropylcarbamothioate;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate (CID 87387686) is S-propyl N,N-dipropylcarbamothioate;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate.
What is the SMILES notation for S-propyl N,N-dipropylcarbamothioate;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate?
The canonical SMILES for S-propyl N,N-dipropylcarbamothioate;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate is CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C.CCCSC(=O)N(CCC)CCC.
What is the InChIKey of S-propyl N,N-dipropylcarbamothioate;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate?
The InChIKey is GCIUMZPLPVBBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Cl3NOS.C10H21NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13;1-4-7-11(8-5-2)10(12)13-9-6-3/h6-7H,5H2,1-4H3;4-9H2,1-3H3.
What are the key properties of S-propyl N,N-dipropylcarbamothioate;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate?
S-propyl N,N-dipropylcarbamothioate;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate has a molecular weight of 508.02 g/mol, XLogP of 8.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl N,N-dipropylcarbamothioate;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate is sourced from PubChem (CID 87387686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).