1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea

C14H22ClN5S — CID 100774436

IUPAC1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1nc(Cl)cc(N2C[C@H](C)C[C@H](C)C2)n1
InChIInChI=1S/C14H22ClN5S/c1-4-16-14(21)19-13-17-11(15)6-12(18-13)20-7-9(2)5-10(3)8-20/h6,9-10H,4-5,7-8H2,1-3H3,(H2,16,17,18,19,21)/t9-,10+
InChIKeyORYLTGHAFNPOJL-AOOOYVTPSA-N
MW327.89 g/mol
LogP2.92
Rot. Bonds3

About 1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea

1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea (PubChem CID 100774436) has the molecular formula C14H22ClN5S and a molecular weight of 327.89 g/mol. Its IUPAC name is 1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea
PubChem CID100774436
Molecular FormulaC14H22ClN5S
Molecular Weight327.89 g/mol
Exact Mass327.13
IUPAC Name1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1nc(Cl)cc(N2C[C@H](C)C[C@H](C)C2)n1
InChIInChI=1S/C14H22ClN5S/c1-4-16-14(21)19-13-17-11(15)6-12(18-13)20-7-9(2)5-10(3)8-20/h6,9-10H,4-5,7-8H2,1-3H3,(H2,16,17,18,19,21)/t9-,10+
InChIKeyORYLTGHAFNPOJL-AOOOYVTPSA-N
XLogP2.92
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.89
LogP ≤ 52.92
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-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780615
1-[4-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-ethylthiourea
CID 133260721
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea
CID 100773967
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775588
1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100776678
1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791388
1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791389
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
CID 100791959
1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea
CID 133178846
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea
CID 100780196
1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779751
1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 133178995

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea?
The IUPAC name of 1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea (CID 100774436) is 1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea?
The canonical SMILES for 1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea is CCNC(=S)Nc1nc(Cl)cc(N2C[C@H](C)C[C@H](C)C2)n1.
What is the InChIKey of 1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea?
The InChIKey is ORYLTGHAFNPOJL-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H22ClN5S/c1-4-16-14(21)19-13-17-11(15)6-12(18-13)20-7-9(2)5-10(3)8-20/h6,9-10H,4-5,7-8H2,1-3H3,(H2,16,17,18,19,21)/t9-,10+.
What are the key properties of 1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea?
1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea has a molecular weight of 327.89 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea is sourced from PubChem (CID 100774436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).