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

C18H18N4S — CID 66504623

IUPACN-(2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCCn2c1nc1ccccc12
InChIInChI=1S/C18H18N4S/c1-13-7-2-3-8-14(13)20-18(23)22-12-6-11-21-16-10-5-4-9-15(16)19-17(21)22/h2-5,7-10H,6,11-12H2,1H3,(H,20,23)
InChIKeyDVMQTUSZMZXAOH-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.95
Rot. Bonds1

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

N-(2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide (PubChem CID 66504623) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is N-(2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide
PubChem CID66504623
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC NameN-(2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCCn2c1nc1ccccc12
InChIInChI=1S/C18H18N4S/c1-13-7-2-3-8-14(13)20-18(23)22-12-6-11-21-16-10-5-4-9-15(16)19-17(21)22/h2-5,7-10H,6,11-12H2,1H3,(H,20,23)
InChIKeyDVMQTUSZMZXAOH-UHFFFAOYSA-N
XLogP3.95
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.95
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-(3-chloro-2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide
CID 66504618
N-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide
CID 66504646
N-(2-ethoxyphenyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide
CID 66504659
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-methylsulfanylpropyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide
CID 7504100
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
(2-chlorophenyl)-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-1-yl)methanone
CID 66504683
N-(2,6-dimethylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide
CID 46256397
N-(2-methylphenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide
CID 50777138
(3-chlorophenyl)-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-1-yl)methanone
CID 66504605
4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
CID 9240899

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide?
The IUPAC name of N-(2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide (CID 66504623) is N-(2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide.
What is the SMILES notation for N-(2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide?
The canonical SMILES for N-(2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide is Cc1ccccc1NC(=S)N1CCCn2c1nc1ccccc12.
What is the InChIKey of N-(2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide?
The InChIKey is DVMQTUSZMZXAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S/c1-13-7-2-3-8-14(13)20-18(23)22-12-6-11-21-16-10-5-4-9-15(16)19-17(21)22/h2-5,7-10H,6,11-12H2,1H3,(H,20,23).
What are the key properties of N-(2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide?
N-(2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide has a molecular weight of 322.44 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide is sourced from PubChem (CID 66504623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).