2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide

C15H12ClN3O5S — CID 175208725

IUPAC2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1Cl)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C15H12ClN3O5S/c16-9-4-2-1-3-8(9)14(24)17-15(25)19-18-13(23)7-5-10(20)12(22)11(21)6-7/h1-6,20-22H,(H,18,23)(H2,17,19,24,25)
InChIKeyOWYJHFKYBWJSGE-UHFFFAOYSA-N
MW381.80 g/mol
LogP1.41
Rot. Bonds2

About 2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide

2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 175208725) has the molecular formula C15H12ClN3O5S and a molecular weight of 381.80 g/mol. Its IUPAC name is 2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID175208725
Molecular FormulaC15H12ClN3O5S
Molecular Weight381.80 g/mol
Exact Mass381.02
IUPAC Name2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1Cl)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C15H12ClN3O5S/c16-9-4-2-1-3-8(9)14(24)17-15(25)19-18-13(23)7-5-10(20)12(22)11(21)6-7/h1-6,20-22H,(H,18,23)(H2,17,19,24,25)
InChIKeyOWYJHFKYBWJSGE-UHFFFAOYSA-N
XLogP1.41
TPSA130.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.80
LogP ≤ 51.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[[(2-hydroxybenzoyl)amino]carbamothioyl]benzamide
CID 3504913
2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
CID 3534444
2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4636694
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide
CID 3523048
2-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide
CID 4942210
2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 3542789
2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928170
2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide
CID 5254364
2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide
CID 3542788
2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
CID 3540219
N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045953
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide
CID 3519140

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide (CID 175208725) is 2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide is O=C(NNC(=S)NC(=O)c1ccccc1Cl)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is OWYJHFKYBWJSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O5S/c16-9-4-2-1-3-8(9)14(24)17-15(25)19-18-13(23)7-5-10(20)12(22)11(21)6-7/h1-6,20-22H,(H,18,23)(H2,17,19,24,25).
What are the key properties of 2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide?
2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 381.80 g/mol, XLogP of 1.41, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 175208725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).