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

C22H25N5OS — CID 135645379

IUPAC2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-propan-2-ylphenyl)guanidine
SMILESCc1ccc(SCc2cc(=O)[nH]c(/N=C(\N)Nc3ccc(C(C)C)cc3)n2)cc1
InChIInChI=1S/C22H25N5OS/c1-14(2)16-6-8-17(9-7-16)24-21(23)27-22-25-18(12-20(28)26-22)13-29-19-10-4-15(3)5-11-19/h4-12,14H,13H2,1-3H3,(H4,23,24,25,26,27,28)
InChIKeyLDHVBNPBJSBSOB-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.55
Rot. Bonds6

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

2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-propan-2-ylphenyl)guanidine (PubChem CID 135645379) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-propan-2-ylphenyl)guanidine
PubChem CID135645379
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-propan-2-ylphenyl)guanidine
SMILESCc1ccc(SCc2cc(=O)[nH]c(/N=C(\N)Nc3ccc(C(C)C)cc3)n2)cc1
InChIInChI=1S/C22H25N5OS/c1-14(2)16-6-8-17(9-7-16)24-21(23)27-22-25-18(12-20(28)26-22)13-29-19-10-4-15(3)5-11-19/h4-12,14H,13H2,1-3H3,(H4,23,24,25,26,27,28)
InChIKeyLDHVBNPBJSBSOB-UHFFFAOYSA-N
XLogP4.55
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.55
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-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-(2-phenylphenyl)guanidine
CID 135496458
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine
CID 137314479
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-(2,4-dimethoxyphenyl)guanidine
CID 136824233
1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136601444
1-(4-methylphenyl)-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)guanidine
CID 135951714
2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(4-methoxyphenyl)guanidine
CID 135630390
1-(4-ethoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135471732
2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-1-(4-phenoxyphenyl)guanidine
CID 135883199
1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136510615

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-propan-2-ylphenyl)guanidine?
The IUPAC name of 2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-propan-2-ylphenyl)guanidine (CID 135645379) is 2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-propan-2-ylphenyl)guanidine?
The canonical SMILES for 2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-propan-2-ylphenyl)guanidine is Cc1ccc(SCc2cc(=O)[nH]c(/N=C(\N)Nc3ccc(C(C)C)cc3)n2)cc1.
What is the InChIKey of 2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-propan-2-ylphenyl)guanidine?
The InChIKey is LDHVBNPBJSBSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-14(2)16-6-8-17(9-7-16)24-21(23)27-22-25-18(12-20(28)26-22)13-29-19-10-4-15(3)5-11-19/h4-12,14H,13H2,1-3H3,(H4,23,24,25,26,27,28).
What are the key properties of 2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-propan-2-ylphenyl)guanidine?
2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-propan-2-ylphenyl)guanidine has a molecular weight of 407.54 g/mol, XLogP of 4.55, 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-(4-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 135645379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).