1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

C23H38N6S — CID 125045755

IUPAC1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NC3CCCCC3)n2)CC1
InChIInChI=1S/C23H38N6S/c1-17-11-14-28(15-12-17)20-16-21(29-13-7-6-8-18(29)2)26-22(25-20)27-23(30)24-19-9-4-3-5-10-19/h16-19H,3-15H2,1-2H3,(H2,24,25,26,27,30)/t18-/m1/s1
InChIKeyDWEYZYFIUPTIOW-GOSISDBHSA-N
MW430.67 g/mol
LogP4.71
Rot. Bonds4

About 1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 125045755) has the molecular formula C23H38N6S and a molecular weight of 430.67 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID125045755
Molecular FormulaC23H38N6S
Molecular Weight430.67 g/mol
Exact Mass430.29
IUPAC Name1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NC3CCCCC3)n2)CC1
InChIInChI=1S/C23H38N6S/c1-17-11-14-28(15-12-17)20-16-21(29-13-7-6-8-18(29)2)26-22(25-20)27-23(30)24-19-9-4-3-5-10-19/h16-19H,3-15H2,1-2H3,(H2,24,25,26,27,30)/t18-/m1/s1
InChIKeyDWEYZYFIUPTIOW-GOSISDBHSA-N
XLogP4.71
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 ≤ 54.71
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-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790726
1-cyclohexyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790916
1-cyclohexyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100790942
1-cyclohexyl-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133180082
1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791278
1-cyclopentyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790659
1-cyclopentyl-3-[4-(2-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133180055
1-ethyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125048480
1-tert-butyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254306
1-cycloheptyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125046580
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

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 125045755) is 1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is CC1CCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NC3CCCCC3)n2)CC1.
What is the InChIKey of 1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is DWEYZYFIUPTIOW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H38N6S/c1-17-11-14-28(15-12-17)20-16-21(29-13-7-6-8-18(29)2)26-22(25-20)27-23(30)24-19-9-4-3-5-10-19/h16-19H,3-15H2,1-2H3,(H2,24,25,26,27,30)/t18-/m1/s1.
What are the key properties of 1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 430.67 g/mol, XLogP of 4.71, 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-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 125045755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).