N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide

C18H12ClN5OS2 — CID 1341242

IUPACN-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1cccs1
InChIInChI=1S/C18H12ClN5OS2/c19-11-3-6-13(7-4-11)24-22-14-8-5-12(10-15(14)23-24)20-18(26)21-17(25)16-2-1-9-27-16/h1-10H,(H2,20,21,25,26)
InChIKeyWFKCFKATEBDPNY-UHFFFAOYSA-N
MW413.92 g/mol
LogP4.26
Rot. Bonds3

About N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide

N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 1341242) has the molecular formula C18H12ClN5OS2 and a molecular weight of 413.92 g/mol. Its IUPAC name is N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide
PubChem CID1341242
Molecular FormulaC18H12ClN5OS2
Molecular Weight413.92 g/mol
Exact Mass413.02
IUPAC NameN-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1cccs1
InChIInChI=1S/C18H12ClN5OS2/c19-11-3-6-13(7-4-11)24-22-14-8-5-12(10-15(14)23-24)20-18(26)21-17(25)16-2-1-9-27-16/h1-10H,(H2,20,21,25,26)
InChIKeyWFKCFKATEBDPNY-UHFFFAOYSA-N
XLogP4.26
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.92
LogP ≤ 54.26
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-ethylphenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide
CID 1340943
4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3521330
N-[2-(4-methoxyphenyl)benzotriazol-5-yl]thiophene-2-carboxamide
CID 1141365
1-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea
CID 163367313
N-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 1342504
1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 848929
N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide
CID 17273939
N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide
CID 17099615
2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 17115212
4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1341445
N-[(4-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 19187838
N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide
CID 1016818

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide (CID 1341242) is N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1cccs1.
What is the InChIKey of N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is WFKCFKATEBDPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5OS2/c19-11-3-6-13(7-4-11)24-22-14-8-5-12(10-15(14)23-24)20-18(26)21-17(25)16-2-1-9-27-16/h1-10H,(H2,20,21,25,26).
What are the key properties of N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide?
N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 413.92 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 1341242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).