N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide

C31H29N5O2S — CID 17314469

IUPACN-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)cc3n2)cc1
InChIInChI=1S/C31H29N5O2S/c1-2-3-7-22-10-15-26(16-11-22)36-34-28-19-14-25(20-29(28)35-36)32-31(39)33-30(37)24-12-17-27(18-13-24)38-21-23-8-5-4-6-9-23/h4-6,8-20H,2-3,7,21H2,1H3,(H2,32,33,37,39)
InChIKeySRMKBSJUCKEAHM-UHFFFAOYSA-N
MW535.67 g/mol
LogP6.47
Rot. Bonds9

About N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide

N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide (PubChem CID 17314469) has the molecular formula C31H29N5O2S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
PubChem CID17314469
Molecular FormulaC31H29N5O2S
Molecular Weight535.67 g/mol
Exact Mass535.20
IUPAC NameN-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)cc3n2)cc1
InChIInChI=1S/C31H29N5O2S/c1-2-3-7-22-10-15-26(16-11-22)36-34-28-19-14-25(20-29(28)35-36)32-31(39)33-30(37)24-12-17-27(18-13-24)38-21-23-8-5-4-6-9-23/h4-6,8-20H,2-3,7,21H2,1H3,(H2,32,33,37,39)
InChIKeySRMKBSJUCKEAHM-UHFFFAOYSA-N
XLogP6.47
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113608
3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3293171
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3300425
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide
CID 2289124
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide
CID 4512212
N-[(3-benzamidophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17113536
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide
CID 17220216
N-(2-phenylbenzotriazol-5-yl)-4-propoxybenzamide
CID 2276912
N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17314524
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 22779945
4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889
N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide
CID 3422099

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide (CID 17314469) is N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide is CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)cc3n2)cc1.
What is the InChIKey of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide?
The InChIKey is SRMKBSJUCKEAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2S/c1-2-3-7-22-10-15-26(16-11-22)36-34-28-19-14-25(20-29(28)35-36)32-31(39)33-30(37)24-12-17-27(18-13-24)38-21-23-8-5-4-6-9-23/h4-6,8-20H,2-3,7,21H2,1H3,(H2,32,33,37,39).
What are the key properties of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide?
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide has a molecular weight of 535.67 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 17314469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).