1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea

C21H24ClN3OS — CID 43075869

IUPAC1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCc1cccc(C(=O)N2CCCCC2)c1
InChIInChI=1S/C21H24ClN3OS/c1-15-18(22)9-6-10-19(15)24-21(27)23-14-16-7-5-8-17(13-16)20(26)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12,14H2,1H3,(H2,23,24,27)
InChIKeyIYLPYTWSXYMFTN-UHFFFAOYSA-N
MW401.96 g/mol
LogP4.76
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea

1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea (PubChem CID 43075869) has the molecular formula C21H24ClN3OS and a molecular weight of 401.96 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
PubChem CID43075869
Molecular FormulaC21H24ClN3OS
Molecular Weight401.96 g/mol
Exact Mass401.13
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCc1cccc(C(=O)N2CCCCC2)c1
InChIInChI=1S/C21H24ClN3OS/c1-15-18(22)9-6-10-19(15)24-21(27)23-14-16-7-5-8-17(13-16)20(26)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12,14H2,1H3,(H2,23,24,27)
InChIKeyIYLPYTWSXYMFTN-UHFFFAOYSA-N
XLogP4.76
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075864
1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075884
1-(3,4-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075873
1-(3-chloro-2-methylphenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17299419
1-(3-chloro-2-methylphenyl)-3-[(3-iodophenyl)methyl]thiourea
CID 4503880
1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075850
N-(3-chloro-2-methylphenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 34085061
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
[3-[(2-ethylanilino)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 84558036
1-(4-chloro-3-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
CID 55747688
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea (CID 43075869) is 1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea is Cc1c(Cl)cccc1NC(=S)NCc1cccc(C(=O)N2CCCCC2)c1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea?
The InChIKey is IYLPYTWSXYMFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3OS/c1-15-18(22)9-6-10-19(15)24-21(27)23-14-16-7-5-8-17(13-16)20(26)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12,14H2,1H3,(H2,23,24,27).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea has a molecular weight of 401.96 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea is sourced from PubChem (CID 43075869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).