1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea

C25H35N5OS — CID 100789422

IUPAC1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
SMILESCc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1
InChIInChI=1S/C25H35N5OS/c1-18-13-19(2)16-30(15-18)22-14-20(3)27-23(28-22)29-24(32)26-17-25(9-11-31-12-10-25)21-7-5-4-6-8-21/h4-8,14,18-19H,9-13,15-17H2,1-3H3,(H2,26,27,28,29,32)/t18-,19-/m1/s1
InChIKeyNVNFZJTVMNMPQM-RTBURBONSA-N
MW453.66 g/mol
LogP4.30
Rot. Bonds5

About 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea

1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea (PubChem CID 100789422) has the molecular formula C25H35N5OS and a molecular weight of 453.66 g/mol. Its IUPAC name is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
PubChem CID100789422
Molecular FormulaC25H35N5OS
Molecular Weight453.66 g/mol
Exact Mass453.26
IUPAC Name1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
SMILESCc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1
InChIInChI=1S/C25H35N5OS/c1-18-13-19(2)16-30(15-18)22-14-20(3)27-23(28-22)29-24(32)26-17-25(9-11-31-12-10-25)21-7-5-4-6-8-21/h4-8,14,18-19H,9-13,15-17H2,1-3H3,(H2,26,27,28,29,32)/t18-,19-/m1/s1
InChIKeyNVNFZJTVMNMPQM-RTBURBONSA-N
XLogP4.30
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.66
LogP ≤ 54.30
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-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789295
1-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789419
1-[4-(azepan-1-yl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789380
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789378
1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 125046295
1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 133178995
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 100789739
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 100790140
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 133178914
1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 125046866
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787816
1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133178802

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The IUPAC name of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea (CID 100789422) is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The canonical SMILES for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea is Cc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1.
What is the InChIKey of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The InChIKey is NVNFZJTVMNMPQM-RTBURBONSA-N. The full InChI is InChI=1S/C25H35N5OS/c1-18-13-19(2)16-30(15-18)22-14-20(3)27-23(28-22)29-24(32)26-17-25(9-11-31-12-10-25)21-7-5-4-6-8-21/h4-8,14,18-19H,9-13,15-17H2,1-3H3,(H2,26,27,28,29,32)/t18-,19-/m1/s1.
What are the key properties of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea has a molecular weight of 453.66 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea is sourced from PubChem (CID 100789422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).