2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide

C27H29ClN6OS — CID 17316815

IUPAC2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)cc4Cl)cc3n2)c(C)c1
InChIInChI=1S/C27H29ClN6OS/c1-6-33(7-2)19-9-11-25(18(5)13-19)34-31-23-14-17(4)22(15-24(23)32-34)29-27(36)30-26(35)20-10-8-16(3)12-21(20)28/h8-15H,6-7H2,1-5H3,(H2,29,30,35,36)
InChIKeyAQAVKFYZPDLQIJ-UHFFFAOYSA-N
MW521.09 g/mol
LogP5.97
Rot. Bonds6

About 2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide

2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide (PubChem CID 17316815) has the molecular formula C27H29ClN6OS and a molecular weight of 521.09 g/mol. Its IUPAC name is 2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
PubChem CID17316815
Molecular FormulaC27H29ClN6OS
Molecular Weight521.09 g/mol
Exact Mass520.18
IUPAC Name2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)cc4Cl)cc3n2)c(C)c1
InChIInChI=1S/C27H29ClN6OS/c1-6-33(7-2)19-9-11-25(18(5)13-19)34-31-23-14-17(4)22(15-24(23)32-34)29-27(36)30-26(35)20-10-8-16(3)12-21(20)28/h8-15H,6-7H2,1-5H3,(H2,29,30,35,36)
InChIKeyAQAVKFYZPDLQIJ-UHFFFAOYSA-N
XLogP5.97
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.09
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17316885
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide
CID 22778161
2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
CID 17111155
3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17316841
(E)-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17316872
2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17111135
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide
CID 3552988
2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17115214
5-(2,3-dichlorophenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide
CID 17319015
2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 168522648
2-(2-chlorophenoxy)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17117401
3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
CID 17319018

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide (CID 17316815) is 2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)cc4Cl)cc3n2)c(C)c1.
What is the InChIKey of 2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide?
The InChIKey is AQAVKFYZPDLQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6OS/c1-6-33(7-2)19-9-11-25(18(5)13-19)34-31-23-14-17(4)22(15-24(23)32-34)29-27(36)30-26(35)20-10-8-16(3)12-21(20)28/h8-15H,6-7H2,1-5H3,(H2,29,30,35,36).
What are the key properties of 2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide?
2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide has a molecular weight of 521.09 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 17316815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).