1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea

C19H32N6S — CID 125048168

IUPAC1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1nc(N2CCCCC2)cc(N2CCC[C@H](C)C2)n1
InChIInChI=1S/C19H32N6S/c1-14(2)20-19(26)23-18-21-16(24-9-5-4-6-10-24)12-17(22-18)25-11-7-8-15(3)13-25/h12,14-15H,4-11,13H2,1-3H3,(H2,20,21,22,23,26)/t15-/m0/s1
InChIKeyIAQJJNXMQADLSU-HNNXBMFYSA-N
MW376.57 g/mol
LogP3.40
Rot. Bonds4

About 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea

1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea (PubChem CID 125048168) has the molecular formula C19H32N6S and a molecular weight of 376.57 g/mol. Its IUPAC name is 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
PubChem CID125048168
Molecular FormulaC19H32N6S
Molecular Weight376.57 g/mol
Exact Mass376.24
IUPAC Name1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1nc(N2CCCCC2)cc(N2CCC[C@H](C)C2)n1
InChIInChI=1S/C19H32N6S/c1-14(2)20-19(26)23-18-21-16(24-9-5-4-6-10-24)12-17(22-18)25-11-7-8-15(3)13-25/h12,14-15H,4-11,13H2,1-3H3,(H2,20,21,22,23,26)/t15-/m0/s1
InChIKeyIAQJJNXMQADLSU-HNNXBMFYSA-N
XLogP3.40
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.40
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-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 133260792
1-methyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 125048674
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100784713
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-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133179032
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-methylthiourea
CID 133260698
1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790656
1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea
CID 100774788
1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 133253372
1-cycloheptyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125046580
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775606

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea (CID 125048168) is 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1nc(N2CCCCC2)cc(N2CCC[C@H](C)C2)n1.
What is the InChIKey of 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea?
The InChIKey is IAQJJNXMQADLSU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H32N6S/c1-14(2)20-19(26)23-18-21-16(24-9-5-4-6-10-24)12-17(22-18)25-11-7-8-15(3)13-25/h12,14-15H,4-11,13H2,1-3H3,(H2,20,21,22,23,26)/t15-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea?
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea has a molecular weight of 376.57 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea is sourced from PubChem (CID 125048168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).