1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea

C14H20ClN5S — CID 100780611

IUPAC1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(Cl)cc(N2CCCC[C@@H]2C)n1
InChIInChI=1S/C14H20ClN5S/c1-3-7-16-14(21)19-13-17-11(15)9-12(18-13)20-8-5-4-6-10(20)2/h3,9-10H,1,4-8H2,2H3,(H2,16,17,18,19,21)/t10-/m0/s1
InChIKeyWXCFGIBNGGOSTO-JTQLQIEISA-N
MW325.87 g/mol
LogP2.98
Rot. Bonds4

About 1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea

1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea (PubChem CID 100780611) has the molecular formula C14H20ClN5S and a molecular weight of 325.87 g/mol. Its IUPAC name is 1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
PubChem CID100780611
Molecular FormulaC14H20ClN5S
Molecular Weight325.87 g/mol
Exact Mass325.11
IUPAC Name1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(Cl)cc(N2CCCC[C@@H]2C)n1
InChIInChI=1S/C14H20ClN5S/c1-3-7-16-14(21)19-13-17-11(15)9-12(18-13)20-8-5-4-6-10(20)2/h3,9-10H,1,4-8H2,2H3,(H2,16,17,18,19,21)/t10-/m0/s1
InChIKeyWXCFGIBNGGOSTO-JTQLQIEISA-N
XLogP2.98
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea
CID 133197163
1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783719
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780615
1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 133179310
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-ethyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125048480
1-[6-[(3R)-3-methylpiperidin-1-yl]-4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 125045830
1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780402
1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 133253372
1-[4-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea
CID 125048132
1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 125047851

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea (CID 100780611) is 1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1nc(Cl)cc(N2CCCC[C@@H]2C)n1.
What is the InChIKey of 1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea?
The InChIKey is WXCFGIBNGGOSTO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20ClN5S/c1-3-7-16-14(21)19-13-17-11(15)9-12(18-13)20-8-5-4-6-10(20)2/h3,9-10H,1,4-8H2,2H3,(H2,16,17,18,19,21)/t10-/m0/s1.
What are the key properties of 1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea?
1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea has a molecular weight of 325.87 g/mol, XLogP of 2.98, 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-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea is sourced from PubChem (CID 100780611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).