2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(3-methylphenyl)guanidine

C19H18ClN5OS — CID 135546027

IUPAC2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/c2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)c1
InChIInChI=1S/C19H18ClN5OS/c1-12-3-2-4-14(9-12)22-18(21)25-19-23-15(10-17(26)24-19)11-27-16-7-5-13(20)6-8-16/h2-10H,11H2,1H3,(H4,21,22,23,24,25,26)
InChIKeySSQVENCNKHISOZ-UHFFFAOYSA-N
MW399.91 g/mol
LogP4.08
Rot. Bonds5

About 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(3-methylphenyl)guanidine

2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(3-methylphenyl)guanidine (PubChem CID 135546027) has the molecular formula C19H18ClN5OS and a molecular weight of 399.91 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(3-methylphenyl)guanidine
PubChem CID135546027
Molecular FormulaC19H18ClN5OS
Molecular Weight399.91 g/mol
Exact Mass399.09
IUPAC Name2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/c2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)c1
InChIInChI=1S/C19H18ClN5OS/c1-12-3-2-4-14(9-12)22-18(21)25-19-23-15(10-17(26)24-19)11-27-16-7-5-13(20)6-8-16/h2-10H,11H2,1H3,(H4,21,22,23,24,25,26)
InChIKeySSQVENCNKHISOZ-UHFFFAOYSA-N
XLogP4.08
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.91
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(3-methylphenyl)guanidine (CID 135546027) is 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/c2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)c1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(3-methylphenyl)guanidine?
The InChIKey is SSQVENCNKHISOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5OS/c1-12-3-2-4-14(9-12)22-18(21)25-19-23-15(10-17(26)24-19)11-27-16-7-5-13(20)6-8-16/h2-10H,11H2,1H3,(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-(3-methylphenyl)guanidine?
2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(3-methylphenyl)guanidine has a molecular weight of 399.91 g/mol, XLogP of 4.08, 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-(3-methylphenyl)guanidine is sourced from PubChem (CID 135546027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).