5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide

C17H14BrClN4OS — CID 2377960

IUPAC5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide
SMILESN#CCCN(Cc1cccnc1)C(=S)NC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C17H14BrClN4OS/c18-13-4-5-15(19)14(9-13)16(24)22-17(25)23(8-2-6-20)11-12-3-1-7-21-10-12/h1,3-5,7,9-10H,2,8,11H2,(H,22,24,25)
InChIKeyOTMHKGKPJFOSQI-UHFFFAOYSA-N
MW437.75 g/mol
LogP3.93
Rot. Bonds5

About 5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide

5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide (PubChem CID 2377960) has the molecular formula C17H14BrClN4OS and a molecular weight of 437.75 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide
PubChem CID2377960
Molecular FormulaC17H14BrClN4OS
Molecular Weight437.75 g/mol
Exact Mass435.98
IUPAC Name5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide
SMILESN#CCCN(Cc1cccnc1)C(=S)NC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C17H14BrClN4OS/c18-13-4-5-15(19)14(9-13)16(24)22-17(25)23(8-2-6-20)11-12-3-1-7-21-10-12/h1,3-5,7,9-10H,2,8,11H2,(H,22,24,25)
InChIKeyOTMHKGKPJFOSQI-UHFFFAOYSA-N
XLogP3.93
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.75
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
CID 2375904
1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea
CID 2282452
2,3-dichloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013348
1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea
CID 3968740
1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2818689
2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 134013347
2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 103752639
5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 1224376
3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 78800494
1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2533954
ethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate
CID 3846043
4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013413

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide (CID 2377960) is 5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide is N#CCCN(Cc1cccnc1)C(=S)NC(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide?
The InChIKey is OTMHKGKPJFOSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4OS/c18-13-4-5-15(19)14(9-13)16(24)22-17(25)23(8-2-6-20)11-12-3-1-7-21-10-12/h1,3-5,7,9-10H,2,8,11H2,(H,22,24,25).
What are the key properties of 5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide?
5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide has a molecular weight of 437.75 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide is sourced from PubChem (CID 2377960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).