N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide

C24H22ClN5O4S — CID 1016675

IUPACN-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2Cl)cc(OC)c1OC
InChIInChI=1S/C24H22ClN5O4S/c1-13-5-7-15(8-6-13)30-28-18-11-16(25)17(12-19(18)29-30)26-24(35)27-23(31)14-9-20(32-2)22(34-4)21(10-14)33-3/h5-12H,1-4H3,(H2,26,27,31,35)
InChIKeyPHNXTFXHEIFHFU-UHFFFAOYSA-N
MW511.99 g/mol
LogP4.53
Rot. Bonds6

About N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide

N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 1016675) has the molecular formula C24H22ClN5O4S and a molecular weight of 511.99 g/mol. Its IUPAC name is N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID1016675
Molecular FormulaC24H22ClN5O4S
Molecular Weight511.99 g/mol
Exact Mass511.11
IUPAC NameN-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2Cl)cc(OC)c1OC
InChIInChI=1S/C24H22ClN5O4S/c1-13-5-7-15(8-6-13)30-28-18-11-16(25)17(12-19(18)29-30)26-24(35)27-23(31)14-9-20(32-2)22(34-4)21(10-14)33-3/h5-12H,1-4H3,(H2,26,27,31,35)
InChIKeyPHNXTFXHEIFHFU-UHFFFAOYSA-N
XLogP4.53
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide
CID 4503742
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 4988716
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17315276
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide
CID 3782798
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide
CID 17316941
4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688493
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172592
3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1276112
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 1344053
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 22779110
5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
CID 4503555

Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide (CID 1016675) is N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2Cl)cc(OC)c1OC.
What is the InChIKey of N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is PHNXTFXHEIFHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O4S/c1-13-5-7-15(8-6-13)30-28-18-11-16(25)17(12-19(18)29-30)26-24(35)27-23(31)14-9-20(32-2)22(34-4)21(10-14)33-3/h5-12H,1-4H3,(H2,26,27,31,35).
What are the key properties of N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 511.99 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 1016675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).