3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide

C19H17ClN2O2S2 — CID 17339980

IUPAC3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCC(C)Oc1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H17ClN2O2S2/c1-11(2)24-13-9-7-12(8-10-13)21-19(25)22-18(23)17-16(20)14-5-3-4-6-15(14)26-17/h3-11H,1-2H3,(H2,21,22,23,25)
InChIKeyKCIKTMGRXRLNHX-UHFFFAOYSA-N
MW404.94 g/mol
LogP5.47
Rot. Bonds4

About 3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 17339980) has the molecular formula C19H17ClN2O2S2 and a molecular weight of 404.94 g/mol. Its IUPAC name is 3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID17339980
Molecular FormulaC19H17ClN2O2S2
Molecular Weight404.94 g/mol
Exact Mass404.04
IUPAC Name3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCC(C)Oc1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H17ClN2O2S2/c1-11(2)24-13-9-7-12(8-10-13)21-19(25)22-18(23)17-16(20)14-5-3-4-6-15(14)26-17/h3-11H,1-2H3,(H2,21,22,23,25)
InChIKeyKCIKTMGRXRLNHX-UHFFFAOYSA-N
XLogP5.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17160713
3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 26158362
N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
3-chloro-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 28642881
3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 21041728
3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17197083
O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
CID 780000
3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3396055
3-chloro-N-[4-(4-methoxybenzoyl)phenyl]-1-benzothiophene-2-carboxamide;methane
CID 160752095
3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3316135
3-chloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17169496
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3939700

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (CID 17339980) is 3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is CC(C)Oc1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is KCIKTMGRXRLNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S2/c1-11(2)24-13-9-7-12(8-10-13)21-19(25)22-18(23)17-16(20)14-5-3-4-6-15(14)26-17/h3-11H,1-2H3,(H2,21,22,23,25).
What are the key properties of 3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 404.94 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17339980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).