1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

C24H31N3OS — CID 133215612

IUPAC1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESCC(C)CC(NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C24H31N3OS/c1-18(2)17-22(19-9-5-3-6-10-19)26-24(29)25-21-13-11-20(12-14-21)23(28)27-15-7-4-8-16-27/h3,5-6,9-14,18,22H,4,7-8,15-17H2,1-2H3,(H2,25,26,29)
InChIKeyFIVQEGRMTHHPLE-UHFFFAOYSA-N
MW409.60 g/mol
LogP5.39
Rot. Bonds6

About 1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (PubChem CID 133215612) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is 1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
PubChem CID133215612
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC Name1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESCC(C)CC(NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C24H31N3OS/c1-18(2)17-22(19-9-5-3-6-10-19)26-24(29)25-21-13-11-20(12-14-21)23(28)27-15-7-4-8-16-27/h3,5-6,9-14,18,22H,4,7-8,15-17H2,1-2H3,(H2,25,26,29)
InChIKeyFIVQEGRMTHHPLE-UHFFFAOYSA-N
XLogP5.39
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 55.39
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

N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide
CID 100655139
1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 133215751
1-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100745393
1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100620104
N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168019
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100654333
1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17279697
N'-[4-(azepane-1-carbonyl)phenyl]-N-(3-methylbutyl)oxamide
CID 5056758
1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100742853
4-acetamido-N-(3-methyl-1-phenylbutyl)benzamide
CID 78799180
N-[4-(azepane-1-carbonyl)phenyl]benzamide
CID 17153241
1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 100654365

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The IUPAC name of 1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (CID 133215612) is 1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is CC(C)CC(NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of 1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The InChIKey is FIVQEGRMTHHPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-18(2)17-22(19-9-5-3-6-10-19)26-24(29)25-21-13-11-20(12-14-21)23(28)27-15-7-4-8-16-27/h3,5-6,9-14,18,22H,4,7-8,15-17H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea has a molecular weight of 409.60 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is sourced from PubChem (CID 133215612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).