N-(3-chloro-2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide

C18H17ClN4S — CID 66504618

IUPACN-(3-chloro-2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCCn2c1nc1ccccc12
InChIInChI=1S/C18H17ClN4S/c1-12-13(19)6-4-8-14(12)21-18(24)23-11-5-10-22-16-9-3-2-7-15(16)20-17(22)23/h2-4,6-9H,5,10-11H2,1H3,(H,21,24)
InChIKeyYBUJOAYGTVGIIX-UHFFFAOYSA-N
MW356.88 g/mol
LogP4.61
Rot. Bonds1

About N-(3-chloro-2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide

N-(3-chloro-2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide (PubChem CID 66504618) has the molecular formula C18H17ClN4S and a molecular weight of 356.88 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide
PubChem CID66504618
Molecular FormulaC18H17ClN4S
Molecular Weight356.88 g/mol
Exact Mass356.09
IUPAC NameN-(3-chloro-2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCCn2c1nc1ccccc12
InChIInChI=1S/C18H17ClN4S/c1-12-13(19)6-4-8-14(12)21-18(24)23-11-5-10-22-16-9-3-2-7-15(16)20-17(22)23/h2-4,6-9H,5,10-11H2,1H3,(H,21,24)
InChIKeyYBUJOAYGTVGIIX-UHFFFAOYSA-N
XLogP4.61
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide
CID 66504623
N-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide
CID 66504646
(2-chlorophenyl)-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-1-yl)methanone
CID 66504683
N-(2-ethoxyphenyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide
CID 66504659
(3-chlorophenyl)-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-1-yl)methanone
CID 66504605
N-cyclohexyl-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide
CID 7504061
N-[4-(difluoromethylsulfanyl)phenyl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide
CID 24501834
N-(3-chloro-2-methylphenyl)-4-ethyl-3-oxoquinoxaline-2-carboxamide
CID 50808152
N-(3-chloro-2-methylphenyl)-3-piperidin-1-ylquinoxaline-2-carboxamide
CID 46249402
N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 970715
(2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide
CID 8675882
N-(3-chloro-2-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide
CID 8560202

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide (CID 66504618) is N-(3-chloro-2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide is Cc1c(Cl)cccc1NC(=S)N1CCCn2c1nc1ccccc12.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide?
The InChIKey is YBUJOAYGTVGIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4S/c1-12-13(19)6-4-8-14(12)21-18(24)23-11-5-10-22-16-9-3-2-7-15(16)20-17(22)23/h2-4,6-9H,5,10-11H2,1H3,(H,21,24).
What are the key properties of N-(3-chloro-2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide?
N-(3-chloro-2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide has a molecular weight of 356.88 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide is sourced from PubChem (CID 66504618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).