1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea

C21H26ClN3S — CID 100712186

IUPAC1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
SMILESCC1CCN(c2ccc([C@H](C)NC(=S)Nc3ccccc3Cl)cc2)CC1
InChIInChI=1S/C21H26ClN3S/c1-15-11-13-25(14-12-15)18-9-7-17(8-10-18)16(2)23-21(26)24-20-6-4-3-5-19(20)22/h3-10,15-16H,11-14H2,1-2H3,(H2,23,24,26)/t16-/m0/s1
InChIKeyZUYZIUIDIGIFSQ-INIZCTEOSA-N
MW387.98 g/mol
LogP5.62
Rot. Bonds4

About 1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea

1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea (PubChem CID 100712186) has the molecular formula C21H26ClN3S and a molecular weight of 387.98 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
PubChem CID100712186
Molecular FormulaC21H26ClN3S
Molecular Weight387.98 g/mol
Exact Mass387.15
IUPAC Name1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
SMILESCC1CCN(c2ccc([C@H](C)NC(=S)Nc3ccccc3Cl)cc2)CC1
InChIInChI=1S/C21H26ClN3S/c1-15-11-13-25(14-12-15)18-9-7-17(8-10-18)16(2)23-21(26)24-20-6-4-3-5-19(20)22/h3-10,15-16H,11-14H2,1-2H3,(H2,23,24,26)/t16-/m0/s1
InChIKeyZUYZIUIDIGIFSQ-INIZCTEOSA-N
XLogP5.62
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.98
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154958
1-(2,4-dimethylphenyl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 133154810
1-(2,5-dimethylphenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712112
2-chloro-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 99994165
methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate
CID 100712689
1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712231
(E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 99996071
1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea
CID 100713266
1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 133154865
1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216188
1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100784916
methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
CID 133216231

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea (CID 100712186) is 1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea is CC1CCN(c2ccc([C@H](C)NC(=S)Nc3ccccc3Cl)cc2)CC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea?
The InChIKey is ZUYZIUIDIGIFSQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26ClN3S/c1-15-11-13-25(14-12-15)18-9-7-17(8-10-18)16(2)23-21(26)24-20-6-4-3-5-19(20)22/h3-10,15-16H,11-14H2,1-2H3,(H2,23,24,26)/t16-/m0/s1.
What are the key properties of 1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea?
1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea has a molecular weight of 387.98 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea is sourced from PubChem (CID 100712186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).