1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea

C23H38N6S — CID 133180086

IUPAC1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
SMILESCC1CC(C)CN(c2cc(N3CCCCC3)nc(NC(=S)NC3CCCCC3)n2)C1
InChIInChI=1S/C23H38N6S/c1-17-13-18(2)16-29(15-17)21-14-20(28-11-7-4-8-12-28)25-22(26-21)27-23(30)24-19-9-5-3-6-10-19/h14,17-19H,3-13,15-16H2,1-2H3,(H2,24,25,26,27,30)
InChIKeyJPYFZEIDYQZSIN-UHFFFAOYSA-N
MW430.67 g/mol
LogP4.57
Rot. Bonds4

About 1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea

1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea (PubChem CID 133180086) has the molecular formula C23H38N6S and a molecular weight of 430.67 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
PubChem CID133180086
Molecular FormulaC23H38N6S
Molecular Weight430.67 g/mol
Exact Mass430.29
IUPAC Name1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
SMILESCC1CC(C)CN(c2cc(N3CCCCC3)nc(NC(=S)NC3CCCCC3)n2)C1
InChIInChI=1S/C23H38N6S/c1-17-13-18(2)16-29(15-17)21-14-20(28-11-7-4-8-12-28)25-22(26-21)27-23(30)24-19-9-5-3-6-10-19/h14,17-19H,3-13,15-16H2,1-2H3,(H2,24,25,26,27,30)
InChIKeyJPYFZEIDYQZSIN-UHFFFAOYSA-N
XLogP4.57
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.67
LogP ≤ 54.57
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-cyclohexyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100790971
1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790656
1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790650
1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791388
1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791389
1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100790755
1-cyclopropyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100790400
1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea
CID 133179006
1-cycloheptyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125046580
1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133179032
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea
CID 100773271
1-cyclopropyl-3-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790392

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea (CID 133180086) is 1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea is CC1CC(C)CN(c2cc(N3CCCCC3)nc(NC(=S)NC3CCCCC3)n2)C1.
What is the InChIKey of 1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
The InChIKey is JPYFZEIDYQZSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6S/c1-17-13-18(2)16-29(15-17)21-14-20(28-11-7-4-8-12-28)25-22(26-21)27-23(30)24-19-9-5-3-6-10-19/h14,17-19H,3-13,15-16H2,1-2H3,(H2,24,25,26,27,30).
What are the key properties of 1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea has a molecular weight of 430.67 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 133180086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).