4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide

C20H13Cl2N5OS — CID 3521330

IUPAC4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H13Cl2N5OS/c21-13-3-1-12(2-4-13)19(28)24-20(29)23-15-7-10-17-18(11-15)26-27(25-17)16-8-5-14(22)6-9-16/h1-11H,(H2,23,24,28,29)
InChIKeyIYOVUJHBIDRBKG-UHFFFAOYSA-N
MW442.33 g/mol
LogP4.85
Rot. Bonds3

About 4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide

4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide (PubChem CID 3521330) has the molecular formula C20H13Cl2N5OS and a molecular weight of 442.33 g/mol. Its IUPAC name is 4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
PubChem CID3521330
Molecular FormulaC20H13Cl2N5OS
Molecular Weight442.33 g/mol
Exact Mass441.02
IUPAC Name4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H13Cl2N5OS/c21-13-3-1-12(2-4-13)19(28)24-20(29)23-15-7-10-17-18(11-15)26-27(25-17)16-8-5-14(22)6-9-16/h1-11H,(H2,23,24,28,29)
InChIKeyIYOVUJHBIDRBKG-UHFFFAOYSA-N
XLogP4.85
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide
CID 1341242
4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1341445
1-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea
CID 163367313
3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1276112
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 5138065
N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-cyanoacetamide
CID 168521649
4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3645366
2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 17115212
N-[2-(4-chlorophenyl)benzotriazol-5-yl]cyclohexanecarboxamide
CID 23848322
2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 3470943
4-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 1011353
2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
CID 17099668

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide (CID 3521330) is 4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The InChIKey is IYOVUJHBIDRBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N5OS/c21-13-3-1-12(2-4-13)19(28)24-20(29)23-15-7-10-17-18(11-15)26-27(25-17)16-8-5-14(22)6-9-16/h1-11H,(H2,23,24,28,29).
What are the key properties of 4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide has a molecular weight of 442.33 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 3521330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).