1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea

C19H24N4O2S — CID 100786208

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
SMILESCOc1cc(OC)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1
InChIInChI=1S/C19H24N4O2S/c1-24-15-12-16(25-2)22-17(21-15)23-18(26)20-13-19(10-6-7-11-19)14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H2,20,21,22,23,26)
InChIKeyNLVONYBRWCVSMZ-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.29
Rot. Bonds6

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea

1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea (PubChem CID 100786208) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
PubChem CID100786208
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
SMILESCOc1cc(OC)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1
InChIInChI=1S/C19H24N4O2S/c1-24-15-12-16(25-2)22-17(21-15)23-18(26)20-13-19(10-6-7-11-19)14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H2,20,21,22,23,26)
InChIKeyNLVONYBRWCVSMZ-UHFFFAOYSA-N
XLogP3.29
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786234
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-phenoxypyrimidin-2-yl)thiourea
CID 100788874
1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787782
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789448
1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100788870
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4,6-diphenoxypyrimidin-2-yl)thiourea
CID 100787675
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea
CID 100789468
1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786274
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100788149
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100786965
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786398
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786329

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea (CID 100786208) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea is COc1cc(OC)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea?
The InChIKey is NLVONYBRWCVSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-24-15-12-16(25-2)22-17(21-15)23-18(26)20-13-19(10-6-7-11-19)14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H2,20,21,22,23,26).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea has a molecular weight of 372.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea is sourced from PubChem (CID 100786208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).