1-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

C23H29N3OS — CID 100745393

IUPAC1-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1C
InChIInChI=1S/C23H29N3OS/c1-3-21(20-10-6-5-9-17(20)2)25-23(28)24-19-13-11-18(12-14-19)22(27)26-15-7-4-8-16-26/h5-6,9-14,21H,3-4,7-8,15-16H2,1-2H3,(H2,24,25,28)/t21-/m0/s1
InChIKeySFOLZSZWHJVRSB-NRFANRHFSA-N
MW395.57 g/mol
LogP5.06
Rot. Bonds5

About 1-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

1-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (PubChem CID 100745393) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
PubChem CID100745393
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name1-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1C
InChIInChI=1S/C23H29N3OS/c1-3-21(20-10-6-5-9-17(20)2)25-23(28)24-19-13-11-18(12-14-19)22(27)26-15-7-4-8-16-26/h5-6,9-14,21H,3-4,7-8,15-16H2,1-2H3,(H2,24,25,28)/t21-/m0/s1
InChIKeySFOLZSZWHJVRSB-NRFANRHFSA-N
XLogP5.06
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.06
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-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 133215751
1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 133215612
N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168019
1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100744697
1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17279697
2-methyl-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 17123959
1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100620104
2-(2-methylphenoxy)-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 17196352
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100761853
1-(3-chloro-2-methylphenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17299419
2-bromo-N-[4-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 62855932
1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea
CID 133218028

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The IUPAC name of 1-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (CID 100745393) is 1-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is CC[C@H](NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1C.
What is the InChIKey of 1-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The InChIKey is SFOLZSZWHJVRSB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-3-21(20-10-6-5-9-17(20)2)25-23(28)24-19-13-11-18(12-14-19)22(27)26-15-7-4-8-16-26/h5-6,9-14,21H,3-4,7-8,15-16H2,1-2H3,(H2,24,25,28)/t21-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
1-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea has a molecular weight of 395.57 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is sourced from PubChem (CID 100745393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).