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

C18H15ClFN5OS — CID 135651122

IUPAC2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-fluorophenyl)guanidine
SMILESN/C(=N\c1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1)Nc1ccc(F)cc1
InChIInChI=1S/C18H15ClFN5OS/c19-11-1-7-15(8-2-11)27-10-14-9-16(26)24-18(23-14)25-17(21)22-13-5-3-12(20)4-6-13/h1-9H,10H2,(H4,21,22,23,24,25,26)
InChIKeyCCLORZUHQFXMGQ-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.91
Rot. Bonds5

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

2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-fluorophenyl)guanidine (PubChem CID 135651122) has the molecular formula C18H15ClFN5OS and a molecular weight of 403.87 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-fluorophenyl)guanidine.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-fluorophenyl)guanidine
PubChem CID135651122
Molecular FormulaC18H15ClFN5OS
Molecular Weight403.87 g/mol
Exact Mass403.07
IUPAC Name2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-fluorophenyl)guanidine
SMILESN/C(=N\c1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1)Nc1ccc(F)cc1
InChIInChI=1S/C18H15ClFN5OS/c19-11-1-7-15(8-2-11)27-10-14-9-16(26)24-18(23-14)25-17(21)22-13-5-3-12(20)4-6-13/h1-9H,10H2,(H4,21,22,23,24,25,26)
InChIKeyCCLORZUHQFXMGQ-UHFFFAOYSA-N
XLogP3.91
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.91
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

1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 135727144
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-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 135538304
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
2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(4-methoxyphenyl)guanidine
CID 135630390
1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136510615
N-[(Z)-N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-(2,4-dimethylphenyl)carbamimidoyl]-3-fluorobenzamide
CID 135437348
N-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide
CID 135445787

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-fluorophenyl)guanidine?
The IUPAC name of 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-fluorophenyl)guanidine (CID 135651122) is 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-fluorophenyl)guanidine.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-fluorophenyl)guanidine?
The canonical SMILES for 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-fluorophenyl)guanidine is N/C(=N\c1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-fluorophenyl)guanidine?
The InChIKey is CCLORZUHQFXMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5OS/c19-11-1-7-15(8-2-11)27-10-14-9-16(26)24-18(23-14)25-17(21)22-13-5-3-12(20)4-6-13/h1-9H,10H2,(H4,21,22,23,24,25,26).
What are the key properties of 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-fluorophenyl)guanidine?
2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-fluorophenyl)guanidine has a molecular weight of 403.87 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-fluorophenyl)guanidine is sourced from PubChem (CID 135651122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).