3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide

C17H11Cl3N2OS2 — CID 4009957

IUPAC3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cl)cc1NC(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C17H11Cl3N2OS2/c1-8-2-3-9(18)6-12(8)21-17(24)22-16(23)15-14(20)11-5-4-10(19)7-13(11)25-15/h2-7H,1H3,(H2,21,22,23,24)
InChIKeyUCFDSUNMWMQDBK-UHFFFAOYSA-N
MW429.78 g/mol
LogP6.30
Rot. Bonds2

About 3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 4009957) has the molecular formula C17H11Cl3N2OS2 and a molecular weight of 429.78 g/mol. Its IUPAC name is 3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID4009957
Molecular FormulaC17H11Cl3N2OS2
Molecular Weight429.78 g/mol
Exact Mass427.94
IUPAC Name3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cl)cc1NC(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C17H11Cl3N2OS2/c1-8-2-3-9(18)6-12(8)21-17(24)22-16(23)15-14(20)11-5-4-10(19)7-13(11)25-15/h2-7H,1H3,(H2,21,22,23,24)
InChIKeyUCFDSUNMWMQDBK-UHFFFAOYSA-N
XLogP6.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.78
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4937654
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3939700
3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2265258
3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4942217
3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17317044
3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3965646
3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide
CID 5025451
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17114718
3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4023040
3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17109749
N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 3902545
3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3894000

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (CID 4009957) is 3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is Cc1ccc(Cl)cc1NC(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is UCFDSUNMWMQDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N2OS2/c1-8-2-3-9(18)6-12(8)21-17(24)22-16(23)15-14(20)11-5-4-10(19)7-13(11)25-15/h2-7H,1H3,(H2,21,22,23,24).
What are the key properties of 3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 429.78 g/mol, XLogP of 6.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4009957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).