N-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C19H18ClN3OS — CID 177465049

IUPACN-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2)C(c2ccccc2Cl)NC(=S)N1
InChIInChI=1S/C19H18ClN3OS/c1-12-16(18(24)21-11-13-7-3-2-4-8-13)17(23-19(25)22-12)14-9-5-6-10-15(14)20/h2-10,17H,11H2,1H3,(H,21,24)(H2,22,23,25)
InChIKeyPEGRBIPBKLHJHS-UHFFFAOYSA-N
MW371.89 g/mol
LogP3.45
Rot. Bonds4

About N-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 177465049) has the molecular formula C19H18ClN3OS and a molecular weight of 371.89 g/mol. Its IUPAC name is N-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID177465049
Molecular FormulaC19H18ClN3OS
Molecular Weight371.89 g/mol
Exact Mass371.09
IUPAC NameN-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2)C(c2ccccc2Cl)NC(=S)N1
InChIInChI=1S/C19H18ClN3OS/c1-12-16(18(24)21-11-13-7-3-2-4-8-13)17(23-19(25)22-12)14-9-5-6-10-15(14)20/h2-10,17H,11H2,1H3,(H,21,24)(H2,22,23,25)
InChIKeyPEGRBIPBKLHJHS-UHFFFAOYSA-N
XLogP3.45
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-N-benzyl-4-(2-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1017425
2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate
CID 7462429
(4S)-N-benzyl-6-methyl-4-(4-methylsulfanylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1249613
N-benzyl-4-(3-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2971949
ethyl 2-[4-[5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]propanoate
CID 2962545
N-benzyl-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2973751
(4R)-N-benzyl-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 29055936
N-(2-chlorophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874516
(4S)-N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 51424404
N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 19581386
(4S)-N-(3-chloro-2-methylphenyl)-6-methyl-4-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7381176
(4R)-N-benzyl-4-(4-butoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27101011

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 177465049) is N-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2Cl)NC(=S)N1.
What is the InChIKey of N-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is PEGRBIPBKLHJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3OS/c1-12-16(18(24)21-11-13-7-3-2-4-8-13)17(23-19(25)22-12)14-9-5-6-10-15(14)20/h2-10,17H,11H2,1H3,(H,21,24)(H2,22,23,25).
What are the key properties of N-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 371.89 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 177465049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).