1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

C22H36N6S — CID 100790726

IUPAC1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NC3CCCC3)n2)CC1
InChIInChI=1S/C22H36N6S/c1-16-10-13-27(14-11-16)19-15-20(28-12-6-5-7-17(28)2)25-21(24-19)26-22(29)23-18-8-3-4-9-18/h15-18H,3-14H2,1-2H3,(H2,23,24,25,26,29)/t17-/m0/s1
InChIKeyYZQQSKBFFVCKRC-KRWDZBQOSA-N
MW416.64 g/mol
LogP4.32
Rot. Bonds4

About 1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 100790726) has the molecular formula C22H36N6S and a molecular weight of 416.64 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID100790726
Molecular FormulaC22H36N6S
Molecular Weight416.64 g/mol
Exact Mass416.27
IUPAC Name1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NC3CCCC3)n2)CC1
InChIInChI=1S/C22H36N6S/c1-16-10-13-27(14-11-16)19-15-20(28-12-6-5-7-17(28)2)25-21(24-19)26-22(29)23-18-8-3-4-9-18/h15-18H,3-14H2,1-2H3,(H2,23,24,25,26,29)/t17-/m0/s1
InChIKeyYZQQSKBFFVCKRC-KRWDZBQOSA-N
XLogP4.32
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.64
LogP ≤ 54.32
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-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125045755
1-cyclopentyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790659
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-(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-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790650
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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 100790726) is 1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is CC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NC3CCCC3)n2)CC1.
What is the InChIKey of 1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is YZQQSKBFFVCKRC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H36N6S/c1-16-10-13-27(14-11-16)19-15-20(28-12-6-5-7-17(28)2)25-21(24-19)26-22(29)23-18-8-3-4-9-18/h15-18H,3-14H2,1-2H3,(H2,23,24,25,26,29)/t17-/m0/s1.
What are the key properties of 1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 416.64 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100790726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).