N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide

C21H15ClIN5O2S — CID 1016818

IUPACN-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide
SMILESCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4I)cc3n2)cc1Cl
InChIInChI=1S/C21H15ClIN5O2S/c1-30-19-9-7-13(11-15(19)22)28-26-17-8-6-12(10-18(17)27-28)24-21(31)25-20(29)14-4-2-3-5-16(14)23/h2-11H,1H3,(H2,24,25,29,31)
InChIKeyVKYQZADPJFHYOR-UHFFFAOYSA-N
MW563.81 g/mol
LogP4.81
Rot. Bonds4

About N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide

N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide (PubChem CID 1016818) has the molecular formula C21H15ClIN5O2S and a molecular weight of 563.81 g/mol. Its IUPAC name is N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide
PubChem CID1016818
Molecular FormulaC21H15ClIN5O2S
Molecular Weight563.81 g/mol
Exact Mass562.97
IUPAC NameN-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide
SMILESCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4I)cc3n2)cc1Cl
InChIInChI=1S/C21H15ClIN5O2S/c1-30-19-9-7-13(11-15(19)22)28-26-17-8-6-12(10-18(17)27-28)24-21(31)25-20(29)14-4-2-3-5-16(14)23/h2-11H,1H3,(H2,24,25,29,31)
InChIKeyVKYQZADPJFHYOR-UHFFFAOYSA-N
XLogP4.81
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.81
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 17220188
2,3-dichloro-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 17220198
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 1344053
2-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 1493062
4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3645366
5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 1338406
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2,4-dimethoxybenzamide
CID 17027052
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3,5-dimethoxybenzamide
CID 17220209
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]pyridine-3-carboxamide
CID 21229425
2-iodo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17220026
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2411846
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-(2-fluorophenoxy)acetamide
CID 17220308

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide (CID 1016818) is N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide is COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4I)cc3n2)cc1Cl.
What is the InChIKey of N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide?
The InChIKey is VKYQZADPJFHYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClIN5O2S/c1-30-19-9-7-13(11-15(19)22)28-26-17-8-6-12(10-18(17)27-28)24-21(31)25-20(29)14-4-2-3-5-16(14)23/h2-11H,1H3,(H2,24,25,29,31).
What are the key properties of N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide?
N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide has a molecular weight of 563.81 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 1016818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).