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

C17H15ClN4S — CID 66504646

IUPACN-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1)N1CCCn2c1nc1ccccc12
InChIInChI=1S/C17H15ClN4S/c18-12-5-3-6-13(11-12)19-17(23)22-10-4-9-21-15-8-2-1-7-14(15)20-16(21)22/h1-3,5-8,11H,4,9-10H2,(H,19,23)
InChIKeyBYCXGNKXAFSYMC-UHFFFAOYSA-N
MW342.86 g/mol
LogP4.30
Rot. Bonds1

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

N-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide (PubChem CID 66504646) has the molecular formula C17H15ClN4S and a molecular weight of 342.86 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide
PubChem CID66504646
Molecular FormulaC17H15ClN4S
Molecular Weight342.86 g/mol
Exact Mass342.07
IUPAC NameN-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1)N1CCCn2c1nc1ccccc12
InChIInChI=1S/C17H15ClN4S/c18-12-5-3-6-13(11-12)19-17(23)22-10-4-9-21-15-8-2-1-7-14(15)20-16(21)22/h1-3,5-8,11H,4,9-10H2,(H,19,23)
InChIKeyBYCXGNKXAFSYMC-UHFFFAOYSA-N
XLogP4.30
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.86
LogP ≤ 54.30
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

(3-chlorophenyl)-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-1-yl)methanone
CID 66504605
N-[4-(difluoromethylsulfanyl)phenyl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide
CID 24501834
(2-chlorophenyl)-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-1-yl)methanone
CID 66504683
(2,4-dichlorophenyl)-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone
CID 975542
N-(3-chlorophenyl)-2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbothioamide
CID 3707888
N-(3-chlorophenyl)-2-[[(1E,7E)-cyclododeca-1,7-dien-1-yl]amino]-4,5-dihydroimidazole-1-carbothioamide
CID 88786603
(2Z)-N-(3-chlorophenyl)-2-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-3-carbothioamide
CID 51063004
N-(3-methylsulfanylpropyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide
CID 7504100
N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3310335
azanium N-(3-chlorophenyl)carbamodithioate
CID 14386032
N-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide
CID 12783490
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(3-chlorophenyl)acetamide
CID 2967063

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide (CID 66504646) is N-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide is S=C(Nc1cccc(Cl)c1)N1CCCn2c1nc1ccccc12.
What is the InChIKey of N-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide?
The InChIKey is BYCXGNKXAFSYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4S/c18-12-5-3-6-13(11-12)19-17(23)22-10-4-9-21-15-8-2-1-7-14(15)20-16(21)22/h1-3,5-8,11H,4,9-10H2,(H,19,23).
What are the key properties of N-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide?
N-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide has a molecular weight of 342.86 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide is sourced from PubChem (CID 66504646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).