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

C18H15Cl2N5OS — CID 135727144

IUPAC1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
SMILESN/C(=N\c1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl2N5OS/c19-11-1-5-13(6-2-11)22-17(21)25-18-23-14(9-16(26)24-18)10-27-15-7-3-12(20)4-8-15/h1-9H,10H2,(H4,21,22,23,24,25,26)
InChIKeyLIESBJCBXMPPCC-UHFFFAOYSA-N
MW420.33 g/mol
LogP4.43
Rot. Bonds5

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

1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine (PubChem CID 135727144) has the molecular formula C18H15Cl2N5OS and a molecular weight of 420.33 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
PubChem CID135727144
Molecular FormulaC18H15Cl2N5OS
Molecular Weight420.33 g/mol
Exact Mass419.04
IUPAC Name1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
SMILESN/C(=N\c1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl2N5OS/c19-11-1-5-13(6-2-11)22-17(21)25-18-23-14(9-16(26)24-18)10-27-15-7-3-12(20)4-8-15/h1-9H,10H2,(H4,21,22,23,24,25,26)
InChIKeyLIESBJCBXMPPCC-UHFFFAOYSA-N
XLogP4.43
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.43
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-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-fluorophenyl)guanidine
CID 135651122
2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-propan-2-ylphenyl)guanidine
CID 135645379
1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 135538304
2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
CID 136824253
1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136601444
2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine
CID 136824233
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine
CID 137314479
2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine
CID 135496458
1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136510615
2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(4-methoxyphenyl)guanidine
CID 135630390
N-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide
CID 135445787
2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-1-(4-phenoxyphenyl)guanidine
CID 135883199

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine (CID 135727144) is 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine is N/C(=N\c1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine?
The InChIKey is LIESBJCBXMPPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5OS/c19-11-1-5-13(6-2-11)22-17(21)25-18-23-14(9-16(26)24-18)10-27-15-7-3-12(20)4-8-15/h1-9H,10H2,(H4,21,22,23,24,25,26).
What are the key properties of 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine?
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine has a molecular weight of 420.33 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine is sourced from PubChem (CID 135727144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).