1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

C22H30N6OS — CID 100790896

IUPAC1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
SMILESCOc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NC2CCCCC2)n1
InChIInChI=1S/C22H30N6OS/c1-29-20-16-19(28-14-12-27(13-15-28)18-10-6-3-7-11-18)24-21(25-20)26-22(30)23-17-8-4-2-5-9-17/h3,6-7,10-11,16-17H,2,4-5,8-9,12-15H2,1H3,(H2,23,24,25,26,30)
InChIKeyCWCGMLXKLDQUCN-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.43
Rot. Bonds5

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

1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 100790896) has the molecular formula C22H30N6OS and a molecular weight of 426.59 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID100790896
Molecular FormulaC22H30N6OS
Molecular Weight426.59 g/mol
Exact Mass426.22
IUPAC Name1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
SMILESCOc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NC2CCCCC2)n1
InChIInChI=1S/C22H30N6OS/c1-29-20-16-19(28-14-12-27(13-15-28)18-10-6-3-7-11-18)24-21(25-20)26-22(30)23-17-8-4-2-5-9-17/h3,6-7,10-11,16-17H,2,4-5,8-9,12-15H2,1H3,(H2,23,24,25,26,30)
InChIKeyCWCGMLXKLDQUCN-UHFFFAOYSA-N
XLogP3.43
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791165
1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100790755
1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea
CID 100790872
1-cyclohexyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791007
1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790930
1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100791214
1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783775
1-cycloheptyl-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045942
1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790650
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791095
1-cyclopropyl-3-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790392
1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100791279

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (CID 100790896) is 1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is COc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NC2CCCCC2)n1.
What is the InChIKey of 1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is CWCGMLXKLDQUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6OS/c1-29-20-16-19(28-14-12-27(13-15-28)18-10-6-3-7-11-18)24-21(25-20)26-22(30)23-17-8-4-2-5-9-17/h3,6-7,10-11,16-17H,2,4-5,8-9,12-15H2,1H3,(H2,23,24,25,26,30).
What are the key properties of 1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 426.59 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100790896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).