N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide

C20H13ClIN5OS — CID 17316941

IUPACN-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide
SMILESO=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc(I)cc1
InChIInChI=1S/C20H13ClIN5OS/c21-15-10-17-18(26-27(25-17)14-4-2-1-3-5-14)11-16(15)23-20(29)24-19(28)12-6-8-13(22)9-7-12/h1-11H,(H2,23,24,28,29)
InChIKeyPHBJGGYRACJMIR-UHFFFAOYSA-N
MW533.78 g/mol
LogP4.81
Rot. Bonds3

About N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide

N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide (PubChem CID 17316941) has the molecular formula C20H13ClIN5OS and a molecular weight of 533.78 g/mol. Its IUPAC name is N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide
PubChem CID17316941
Molecular FormulaC20H13ClIN5OS
Molecular Weight533.78 g/mol
Exact Mass532.96
IUPAC NameN-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide
SMILESO=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc(I)cc1
InChIInChI=1S/C20H13ClIN5OS/c21-15-10-17-18(26-27(25-17)14-4-2-1-3-5-14)11-16(15)23-20(29)24-19(28)12-6-8-13(22)9-7-12/h1-11H,(H2,23,24,28,29)
InChIKeyPHBJGGYRACJMIR-UHFFFAOYSA-N
XLogP4.81
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.78
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide
CID 3782798
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide
CID 4503742
5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
CID 4503555
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 3833174
N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide
CID 4502104
N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1016675
N-(6-chloro-2-phenylbenzotriazol-5-yl)-2,4-dimethylbenzamide
CID 1397277
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 3285165
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide
CID 17115477
N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide
CID 4502272
4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3521330
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 23095228

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide?
The IUPAC name of N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide (CID 17316941) is N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide.
What is the SMILES notation for N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide?
The canonical SMILES for N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide is O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc(I)cc1.
What is the InChIKey of N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide?
The InChIKey is PHBJGGYRACJMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClIN5OS/c21-15-10-17-18(26-27(25-17)14-4-2-1-3-5-14)11-16(15)23-20(29)24-19(28)12-6-8-13(22)9-7-12/h1-11H,(H2,23,24,28,29).
What are the key properties of N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide?
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide has a molecular weight of 533.78 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide is sourced from PubChem (CID 17316941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).