1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea

C19H24ClN5S — CID 100785331

IUPAC1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H]1CCCN(c2cc(Cl)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1
InChIInChI=1S/C19H24ClN5S/c1-13-7-6-10-25(12-13)17-11-16(20)22-18(23-17)24-19(26)21-14(2)15-8-4-3-5-9-15/h3-5,8-9,11,13-14H,6-7,10,12H2,1-2H3,(H2,21,22,23,24,26)/t13-,14-/m1/s1
InChIKeyOSTXFTOOCYRENS-ZIAGYGMSSA-N
MW389.96 g/mol
LogP4.41
Rot. Bonds4

About 1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea

1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 100785331) has the molecular formula C19H24ClN5S and a molecular weight of 389.96 g/mol. Its IUPAC name is 1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
PubChem CID100785331
Molecular FormulaC19H24ClN5S
Molecular Weight389.96 g/mol
Exact Mass389.14
IUPAC Name1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H]1CCCN(c2cc(Cl)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1
InChIInChI=1S/C19H24ClN5S/c1-13-7-6-10-25(12-13)17-11-16(20)22-18(23-17)24-19(26)21-14(2)15-8-4-3-5-9-15/h3-5,8-9,11,13-14H,6-7,10,12H2,1-2H3,(H2,21,22,23,24,26)/t13-,14-/m1/s1
InChIKeyOSTXFTOOCYRENS-ZIAGYGMSSA-N
XLogP4.41
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.96
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-[4-chloro-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197469
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100784713
1-[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785327
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 125046842
1-[4-chloro-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 125045747
1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197470
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100784665
1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785050
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785054
1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100784634
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197385
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 133260792

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
The IUPAC name of 1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea (CID 100785331) is 1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea is C[C@@H]1CCCN(c2cc(Cl)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1.
What is the InChIKey of 1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
The InChIKey is OSTXFTOOCYRENS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H24ClN5S/c1-13-7-6-10-25(12-13)17-11-16(20)22-18(23-17)24-19(26)21-14(2)15-8-4-3-5-9-15/h3-5,8-9,11,13-14H,6-7,10,12H2,1-2H3,(H2,21,22,23,24,26)/t13-,14-/m1/s1.
What are the key properties of 1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 389.96 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-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 100785331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).