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

C21H24ClN5OS — CID 4512212

IUPACN-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)CCCCl)cc3n2)cc1
InChIInChI=1S/C21H24ClN5OS/c1-2-3-5-15-7-10-17(11-8-15)27-25-18-12-9-16(14-19(18)26-27)23-21(29)24-20(28)6-4-13-22/h7-12,14H,2-6,13H2,1H3,(H2,23,24,28,29)
InChIKeyLJDRTJONJWMPRZ-UHFFFAOYSA-N
MW429.98 g/mol
LogP4.60
Rot. Bonds8

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

N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide (PubChem CID 4512212) has the molecular formula C21H24ClN5OS and a molecular weight of 429.98 g/mol. Its IUPAC name is N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide.

Molecular Properties

Compound NameN-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide
PubChem CID4512212
Molecular FormulaC21H24ClN5OS
Molecular Weight429.98 g/mol
Exact Mass429.14
IUPAC NameN-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)CCCCl)cc3n2)cc1
InChIInChI=1S/C21H24ClN5OS/c1-2-3-5-15-7-10-17(11-8-15)27-25-18-12-9-16(14-19(18)26-27)23-21(29)24-20(28)6-4-13-22/h7-12,14H,2-6,13H2,1H3,(H2,23,24,28,29)
InChIKeyLJDRTJONJWMPRZ-UHFFFAOYSA-N
XLogP4.60
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-ethylphenyl)benzotriazol-5-yl]pentanamide
CID 17219836
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17314469
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]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4667055
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5236999
N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318936
N-(2-phenylbenzotriazol-5-yl)pentanamide
CID 17219676
2-(4-butan-2-ylphenoxy)-N-[2-(4-butylphenyl)benzotriazol-5-yl]acetamide
CID 23094976
3,5-dibromo-N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
CID 17318934
3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3293171
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide?
The IUPAC name of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide (CID 4512212) is N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide.
What is the SMILES notation for N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide?
The canonical SMILES for N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide is CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)CCCCl)cc3n2)cc1.
What is the InChIKey of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide?
The InChIKey is LJDRTJONJWMPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5OS/c1-2-3-5-15-7-10-17(11-8-15)27-25-18-12-9-16(14-19(18)26-27)23-21(29)24-20(28)6-4-13-22/h7-12,14H,2-6,13H2,1H3,(H2,23,24,28,29).
What are the key properties of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide?
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide has a molecular weight of 429.98 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide is sourced from PubChem (CID 4512212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).