O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate

C13H12ClNO2S2 — CID 780000

IUPACO-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
SMILESCC(C)OC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H12ClNO2S2/c1-7(2)17-13(18)15-12(16)11-10(14)8-5-3-4-6-9(8)19-11/h3-7H,1-2H3,(H,15,16,18)
InChIKeyQIJDSYKFLSKBJO-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.99
Rot. Bonds2

About O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate

O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate (PubChem CID 780000) has the molecular formula C13H12ClNO2S2 and a molecular weight of 313.83 g/mol. Its IUPAC name is O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate.

Molecular Properties

Compound NameO-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
PubChem CID780000
Molecular FormulaC13H12ClNO2S2
Molecular Weight313.83 g/mol
Exact Mass313.00
IUPAC NameO-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
SMILESCC(C)OC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H12ClNO2S2/c1-7(2)17-13(18)15-12(16)11-10(14)8-5-3-4-6-9(8)19-11/h3-7H,1-2H3,(H,15,16,18)
InChIKeyQIJDSYKFLSKBJO-UHFFFAOYSA-N
XLogP3.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-propyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
CID 2227579
3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17339980
3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 26158362
3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 5409178
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17160713
propan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3337583
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
3-chloro-N-ethoxy-1-benzothiophene-2-carboxamide
CID 18169005
3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 21041728

Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate?
The IUPAC name of O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate (CID 780000) is O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate.
What is the SMILES notation for O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate?
The canonical SMILES for O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate is CC(C)OC(=S)NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate?
The InChIKey is QIJDSYKFLSKBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S2/c1-7(2)17-13(18)15-12(16)11-10(14)8-5-3-4-6-9(8)19-11/h3-7H,1-2H3,(H,15,16,18).
What are the key properties of O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate?
O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate has a molecular weight of 313.83 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate is sourced from PubChem (CID 780000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).