1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea

C18H21ClFN5S — CID 100783719

IUPAC1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESC[C@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCc2ccc(F)cc2)n1
InChIInChI=1S/C18H21ClFN5S/c1-12-4-2-3-9-25(12)16-10-15(19)22-17(23-16)24-18(26)21-11-13-5-7-14(20)8-6-13/h5-8,10,12H,2-4,9,11H2,1H3,(H2,21,22,23,24,26)/t12-/m0/s1
InChIKeyLFNSHYCYAUACPT-LBPRGKRZSA-N
MW393.92 g/mol
LogP4.13
Rot. Bonds4

About 1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea

1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 100783719) has the molecular formula C18H21ClFN5S and a molecular weight of 393.92 g/mol. Its IUPAC name is 1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID100783719
Molecular FormulaC18H21ClFN5S
Molecular Weight393.92 g/mol
Exact Mass393.12
IUPAC Name1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESC[C@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCc2ccc(F)cc2)n1
InChIInChI=1S/C18H21ClFN5S/c1-12-4-2-3-9-25(12)16-10-15(19)22-17(23-16)24-18(26)21-11-13-5-7-14(20)8-6-13/h5-8,10,12H,2-4,9,11H2,1H3,(H2,21,22,23,24,26)/t12-/m0/s1
InChIKeyLFNSHYCYAUACPT-LBPRGKRZSA-N
XLogP4.13
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.13
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-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea
CID 133197163
1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100783263
1-[(4-fluorophenyl)methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045782
1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100783342
1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100786111
1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780611
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100780695
1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047061
1-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100784412
1-[3-(4-fluorophenyl)propyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125045590
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780962
1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100781162

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea (CID 100783719) is 1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea is C[C@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCc2ccc(F)cc2)n1.
What is the InChIKey of 1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is LFNSHYCYAUACPT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21ClFN5S/c1-12-4-2-3-9-25(12)16-10-15(19)22-17(23-16)24-18(26)21-11-13-5-7-14(20)8-6-13/h5-8,10,12H,2-4,9,11H2,1H3,(H2,21,22,23,24,26)/t12-/m0/s1.
What are the key properties of 1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea?
1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 393.92 g/mol, XLogP of 4.13, 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-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 100783719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).