2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine

C25H23N5OS — CID 135496458

IUPAC2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine
SMILESCc1ccc(SCc2cc(=O)[nH]c(N=C(N)Nc3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C25H23N5OS/c1-17-11-13-20(14-12-17)32-16-19-15-23(31)29-25(27-19)30-24(26)28-22-10-6-5-9-21(22)18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H4,26,27,28,29,30,31)
InChIKeyMIIGJRQMVQAZKD-UHFFFAOYSA-N
MW441.56 g/mol
LogP5.10
Rot. Bonds6

About 2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine

2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine (PubChem CID 135496458) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine.

Molecular Properties

Compound Name2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine
PubChem CID135496458
Molecular FormulaC25H23N5OS
Molecular Weight441.56 g/mol
Exact Mass441.16
IUPAC Name2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine
SMILESCc1ccc(SCc2cc(=O)[nH]c(N=C(N)Nc3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C25H23N5OS/c1-17-11-13-20(14-12-17)32-16-19-15-23(31)29-25(27-19)30-24(26)28-22-10-6-5-9-21(22)18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H4,26,27,28,29,30,31)
InChIKeyMIIGJRQMVQAZKD-UHFFFAOYSA-N
XLogP5.10
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-propan-2-ylphenyl)guanidine
CID 135645379
2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
CID 136824253
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 135727144
1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 135538304
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine
CID 137314479
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine
CID 135896220
2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine
CID 136824233
1-(4-methylphenyl)-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)guanidine
CID 135951714
1-(3-chloro-2-methylphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136824265
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
CID 135432334
methyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135406769
1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
CID 135996106

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine?
The IUPAC name of 2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine (CID 135496458) is 2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine.
What is the SMILES notation for 2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine?
The canonical SMILES for 2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine is Cc1ccc(SCc2cc(=O)[nH]c(N=C(N)Nc3ccccc3-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine?
The InChIKey is MIIGJRQMVQAZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS/c1-17-11-13-20(14-12-17)32-16-19-15-23(31)29-25(27-19)30-24(26)28-22-10-6-5-9-21(22)18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H4,26,27,28,29,30,31).
What are the key properties of 2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine?
2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine has a molecular weight of 441.56 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine is sourced from PubChem (CID 135496458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).