1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea

C25H36N6S — CID 100780879

IUPAC1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea
SMILESC[C@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccccc3)n2)C1
InChIInChI=1S/C25H36N6S/c1-19-14-20(2)18-31(17-19)23-15-22(30-12-8-3-4-9-13-30)27-24(28-23)29-25(32)26-16-21-10-6-5-7-11-21/h5-7,10-11,15,19-20H,3-4,8-9,12-14,16-18H2,1-2H3,(H2,26,27,28,29,32)/t19-,20-/m0/s1
InChIKeyGMIFNKXCEVNEMQ-PMACEKPBSA-N
MW452.67 g/mol
LogP4.83
Rot. Bonds5

About 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea

1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea (PubChem CID 100780879) has the molecular formula C25H36N6S and a molecular weight of 452.67 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea
PubChem CID100780879
Molecular FormulaC25H36N6S
Molecular Weight452.67 g/mol
Exact Mass452.27
IUPAC Name1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea
SMILESC[C@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccccc3)n2)C1
InChIInChI=1S/C25H36N6S/c1-19-14-20(2)18-31(17-19)23-15-22(30-12-8-3-4-9-13-30)27-24(28-23)29-25(32)26-16-21-10-6-5-7-11-21/h5-7,10-11,15,19-20H,3-4,8-9,12-14,16-18H2,1-2H3,(H2,26,27,28,29,32)/t19-,20-/m0/s1
InChIKeyGMIFNKXCEVNEMQ-PMACEKPBSA-N
XLogP4.83
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.67
LogP ≤ 54.83
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-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197337
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197317
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782694
1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782830
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783434
1-[4-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197314
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 133197099
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783219
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782229
1-benzyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea
CID 100780937
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea
CID 100773967
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782824

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea (CID 100780879) is 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea is C[C@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccccc3)n2)C1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea?
The InChIKey is GMIFNKXCEVNEMQ-PMACEKPBSA-N. The full InChI is InChI=1S/C25H36N6S/c1-19-14-20(2)18-31(17-19)23-15-22(30-12-8-3-4-9-13-30)27-24(28-23)29-25(32)26-16-21-10-6-5-7-11-21/h5-7,10-11,15,19-20H,3-4,8-9,12-14,16-18H2,1-2H3,(H2,26,27,28,29,32)/t19-,20-/m0/s1.
What are the key properties of 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea?
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea has a molecular weight of 452.67 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea is sourced from PubChem (CID 100780879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).