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

C20H26ClN5S — CID 100782062

IUPAC1-[(2-chlorophenyl)methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea
SMILESCc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCc2ccccc2Cl)n1
InChIInChI=1S/C20H26ClN5S/c1-13-8-14(2)12-26(11-13)18-9-15(3)23-19(24-18)25-20(27)22-10-16-6-4-5-7-17(16)21/h4-7,9,13-14H,8,10-12H2,1-3H3,(H2,22,23,24,25,27)/t13-,14-/m1/s1
InChIKeyIJFMMOOTTOXRRE-ZIAGYGMSSA-N
MW403.98 g/mol
LogP4.41
Rot. Bonds4

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

1-[(2-chlorophenyl)methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea (PubChem CID 100782062) has the molecular formula C20H26ClN5S and a molecular weight of 403.98 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea
PubChem CID100782062
Molecular FormulaC20H26ClN5S
Molecular Weight403.98 g/mol
Exact Mass403.16
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea
SMILESCc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCc2ccccc2Cl)n1
InChIInChI=1S/C20H26ClN5S/c1-13-8-14(2)12-26(11-13)18-9-15(3)23-19(24-18)25-20(27)22-10-16-6-4-5-7-17(16)21/h4-7,9,13-14H,8,10-12H2,1-3H3,(H2,22,23,24,25,27)/t13-,14-/m1/s1
InChIKeyIJFMMOOTTOXRRE-ZIAGYGMSSA-N
XLogP4.41
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 54.41
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-[(2-chlorophenyl)methyl]-3-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100782054
1-benzyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea
CID 100780937
1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047082
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 133254355
1-[(2-chlorophenyl)methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea
CID 133149846
1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea
CID 100782030
1-[(2-chlorophenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100781949
1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133197173
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea
CID 100780879
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100786114
1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea
CID 100774436
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197333

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea (CID 100782062) is 1-[(2-chlorophenyl)methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea is Cc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCc2ccccc2Cl)n1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea?
The InChIKey is IJFMMOOTTOXRRE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H26ClN5S/c1-13-8-14(2)12-26(11-13)18-9-15(3)23-19(24-18)25-20(27)22-10-16-6-4-5-7-17(16)21/h4-7,9,13-14H,8,10-12H2,1-3H3,(H2,22,23,24,25,27)/t13-,14-/m1/s1.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea?
1-[(2-chlorophenyl)methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea has a molecular weight of 403.98 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100782062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).