S-chloro N,N-di(propan-2-yl)carbamothioate

C7H14ClNOS — CID 20975381

IUPACS-chloro N,N-di(propan-2-yl)carbamothioate
SMILESCC(C)N(C(=O)SCl)C(C)C
InChIInChI=1S/C7H14ClNOS/c1-5(2)9(6(3)4)7(10)11-8/h5-6H,1-4H3
InChIKeyDCHJKSZRQBWRHS-UHFFFAOYSA-N
MW195.71 g/mol
LogP3.11
Rot. Bonds2

About S-chloro N,N-di(propan-2-yl)carbamothioate

S-chloro N,N-di(propan-2-yl)carbamothioate (PubChem CID 20975381) has the molecular formula C7H14ClNOS and a molecular weight of 195.71 g/mol. Its IUPAC name is S-chloro N,N-di(propan-2-yl)carbamothioate.

Molecular Properties

Compound NameS-chloro N,N-di(propan-2-yl)carbamothioate
PubChem CID20975381
Molecular FormulaC7H14ClNOS
Molecular Weight195.71 g/mol
Exact Mass195.05
IUPAC NameS-chloro N,N-di(propan-2-yl)carbamothioate
SMILESCC(C)N(C(=O)SCl)C(C)C
InChIInChI=1S/C7H14ClNOS/c1-5(2)9(6(3)4)7(10)11-8/h5-6H,1-4H3
InChIKeyDCHJKSZRQBWRHS-UHFFFAOYSA-N
XLogP3.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.71
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-(1,2-dichloroprop-1-enyl) N,N-di(propan-2-yl)carbamothioate
CID 56627222
S-(4-chlorobutyl) N,N-di(propan-2-yl)carbamothioate
CID 88699435
tris(di(propan-2-yl)carbamic acid);titanium
CID 11812839
2-deuterio-2-methyl-N,N-di(propan-2-yl)propanamide
CID 11457949
2,2,3,3-tetrafluoro-N,N,N',N'-tetra(propan-2-yl)butanediamide
CID 3470893
N-(2,4-dimethylpentan-3-yl)-2-methyl-N-propan-2-ylpropanamide
CID 167343079
N-[di(propan-2-yl)carbamoyl]-N-methylacetamide
CID 155277037
2-(dimethylamino)-N,N-di(propan-2-yl)acetamide
CID 15050138
N,N-di(propan-2-yl)prop-2-enamide;ruthenium
CID 90254621
2,2,3,3-tetramethyl-N,N-di(propan-2-yl)butanamide
CID 58799213
2-hydroxy-N,N-di(propan-2-yl)butanamide
CID 71365964
(Z,2R)-2,3-dimethyl-N,N-di(propan-2-yl)pent-3-enamide
CID 14921251

Frequently Asked Questions

What is the IUPAC name of S-chloro N,N-di(propan-2-yl)carbamothioate?
The IUPAC name of S-chloro N,N-di(propan-2-yl)carbamothioate (CID 20975381) is S-chloro N,N-di(propan-2-yl)carbamothioate.
What is the SMILES notation for S-chloro N,N-di(propan-2-yl)carbamothioate?
The canonical SMILES for S-chloro N,N-di(propan-2-yl)carbamothioate is CC(C)N(C(=O)SCl)C(C)C.
What is the InChIKey of S-chloro N,N-di(propan-2-yl)carbamothioate?
The InChIKey is DCHJKSZRQBWRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNOS/c1-5(2)9(6(3)4)7(10)11-8/h5-6H,1-4H3.
What are the key properties of S-chloro N,N-di(propan-2-yl)carbamothioate?
S-chloro N,N-di(propan-2-yl)carbamothioate has a molecular weight of 195.71 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-chloro N,N-di(propan-2-yl)carbamothioate is sourced from PubChem (CID 20975381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).