1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea

C15H24ClN5S — CID 100775588

IUPAC1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1nc(Cl)cc(N2C[C@H](C)C[C@@H](C)C2)n1
InChIInChI=1S/C15H24ClN5S/c1-9(2)17-15(22)20-14-18-12(16)6-13(19-14)21-7-10(3)5-11(4)8-21/h6,9-11H,5,7-8H2,1-4H3,(H2,17,18,19,20,22)/t10-,11-/m1/s1
InChIKeyRAYYIQDHPBLMQD-GHMZBOCLSA-N
MW341.91 g/mol
LogP3.31
Rot. Bonds3

About 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea

1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea (PubChem CID 100775588) has the molecular formula C15H24ClN5S and a molecular weight of 341.91 g/mol. Its IUPAC name is 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea
PubChem CID100775588
Molecular FormulaC15H24ClN5S
Molecular Weight341.91 g/mol
Exact Mass341.14
IUPAC Name1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1nc(Cl)cc(N2C[C@H](C)C[C@@H](C)C2)n1
InChIInChI=1S/C15H24ClN5S/c1-9(2)17-15(22)20-14-18-12(16)6-13(19-14)21-7-10(3)5-11(4)8-21/h6,9-11H,5,7-8H2,1-4H3,(H2,17,18,19,20,22)/t10-,11-/m1/s1
InChIKeyRAYYIQDHPBLMQD-GHMZBOCLSA-N
XLogP3.31
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.91
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775474
1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea
CID 100774436
1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100776678
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-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775606
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780615
1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785331
1-[4-chloro-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197469
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 125048168
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 133260792
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100784665

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea (CID 100775588) is 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1nc(Cl)cc(N2C[C@H](C)C[C@@H](C)C2)n1.
What is the InChIKey of 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea?
The InChIKey is RAYYIQDHPBLMQD-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H24ClN5S/c1-9(2)17-15(22)20-14-18-12(16)6-13(19-14)21-7-10(3)5-11(4)8-21/h6,9-11H,5,7-8H2,1-4H3,(H2,17,18,19,20,22)/t10-,11-/m1/s1.
What are the key properties of 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea?
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea has a molecular weight of 341.91 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea is sourced from PubChem (CID 100775588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).