1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea

C23H25ClN6OS2 — CID 100788149

IUPAC1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
SMILESCOc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1
InChIInChI=1S/C23H25ClN6OS2/c1-31-18-14-19(33-22-25-12-5-13-26-22)29-20(28-18)30-21(32)27-15-23(10-3-2-4-11-23)16-6-8-17(24)9-7-16/h5-9,12-14H,2-4,10-11,15H2,1H3,(H2,27,28,29,30,32)
InChIKeyPWLRHSNCAZBWQM-UHFFFAOYSA-N
MW501.08 g/mol
LogP5.27
Rot. Bonds7

About 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea

1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea (PubChem CID 100788149) has the molecular formula C23H25ClN6OS2 and a molecular weight of 501.08 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
PubChem CID100788149
Molecular FormulaC23H25ClN6OS2
Molecular Weight501.08 g/mol
Exact Mass500.12
IUPAC Name1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
SMILESCOc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1
InChIInChI=1S/C23H25ClN6OS2/c1-31-18-14-19(33-22-25-12-5-13-26-22)29-20(28-18)30-21(32)27-15-23(10-3-2-4-11-23)16-6-8-17(24)9-7-16/h5-9,12-14H,2-4,10-11,15H2,1H3,(H2,27,28,29,30,32)
InChIKeyPWLRHSNCAZBWQM-UHFFFAOYSA-N
XLogP5.27
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.08
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea with MolForge

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Related Compounds

1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100789103
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786208
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea
CID 100789468
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100786786
1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786234
1-cyclopentyl-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100790648
1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786421
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-phenoxypyrimidin-2-yl)thiourea
CID 100788874
1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100788771
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-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100787658
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789448

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea (CID 100788149) is 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea is COc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The InChIKey is PWLRHSNCAZBWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6OS2/c1-31-18-14-19(33-22-25-12-5-13-26-22)29-20(28-18)30-21(32)27-15-23(10-3-2-4-11-23)16-6-8-17(24)9-7-16/h5-9,12-14H,2-4,10-11,15H2,1H3,(H2,27,28,29,30,32).
What are the key properties of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea has a molecular weight of 501.08 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100788149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).