1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea

C22H27N3OS — CID 43075864

IUPAC1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
SMILESCc1ccc(C)c(NC(=S)NCc2cccc(C(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C22H27N3OS/c1-16-9-10-17(2)20(13-16)24-22(27)23-15-18-7-6-8-19(14-18)21(26)25-11-4-3-5-12-25/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H2,23,24,27)
InChIKeyRSADIOFQTHYWBJ-UHFFFAOYSA-N
MW381.55 g/mol
LogP4.42
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea

1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea (PubChem CID 43075864) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
PubChem CID43075864
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
SMILESCc1ccc(C)c(NC(=S)NCc2cccc(C(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C22H27N3OS/c1-16-9-10-17(2)20(13-16)24-22(27)23-15-18-7-6-8-19(14-18)21(26)25-11-4-3-5-12-25/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H2,23,24,27)
InChIKeyRSADIOFQTHYWBJ-UHFFFAOYSA-N
XLogP4.42
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.42
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-(3,4-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075873
1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075869
1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075884
1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075850
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
2-methyl-1-[[3-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109465286
2-(2,6-dimethylphenoxy)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 55710063
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
1-(1-benzoylpiperidin-4-yl)-3-(2,5-dimethylphenyl)thiourea
CID 94472172
3-methyl-N-[1-oxo-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methylamino]propan-2-yl]benzamide
CID 55883848
N-(2,4-dimethylphenyl)-3-(piperidine-1-carbonyl)benzamide
CID 109052045
azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea (CID 43075864) is 1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea is Cc1ccc(C)c(NC(=S)NCc2cccc(C(=O)N3CCCCC3)c2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea?
The InChIKey is RSADIOFQTHYWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-16-9-10-17(2)20(13-16)24-22(27)23-15-18-7-6-8-19(14-18)21(26)25-11-4-3-5-12-25/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea?
1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea has a molecular weight of 381.55 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea is sourced from PubChem (CID 43075864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).