1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

C25H33N3OS — CID 100620104

IUPAC1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H33N3OS/c1-18(19-8-12-21(13-9-19)25(2,3)4)26-24(30)27-22-14-10-20(11-15-22)23(29)28-16-6-5-7-17-28/h8-15,18H,5-7,16-17H2,1-4H3,(H2,26,27,30)/t18-/m1/s1
InChIKeyHVODJPAVWDUPEW-GOSISDBHSA-N
MW423.63 g/mol
LogP5.66
Rot. Bonds4

About 1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (PubChem CID 100620104) has the molecular formula C25H33N3OS and a molecular weight of 423.63 g/mol. Its IUPAC name is 1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
PubChem CID100620104
Molecular FormulaC25H33N3OS
Molecular Weight423.63 g/mol
Exact Mass423.23
IUPAC Name1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H33N3OS/c1-18(19-8-12-21(13-9-19)25(2,3)4)26-24(30)27-22-14-10-20(11-15-22)23(29)28-16-6-5-7-17-28/h8-15,18H,5-7,16-17H2,1-4H3,(H2,26,27,30)/t18-/m1/s1
InChIKeyHVODJPAVWDUPEW-GOSISDBHSA-N
XLogP5.66
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.63
LogP ≤ 55.66
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-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea
CID 2209954
N-(4-tert-butylphenyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044308
1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 133215612
1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17279697
N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168019
1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 47033453
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-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154952
1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 17300942

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The IUPAC name of 1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (CID 100620104) is 1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is C[C@@H](NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The InChIKey is HVODJPAVWDUPEW-GOSISDBHSA-N. The full InChI is InChI=1S/C25H33N3OS/c1-18(19-8-12-21(13-9-19)25(2,3)4)26-24(30)27-22-14-10-20(11-15-22)23(29)28-16-6-5-7-17-28/h8-15,18H,5-7,16-17H2,1-4H3,(H2,26,27,30)/t18-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea has a molecular weight of 423.63 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is sourced from PubChem (CID 100620104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).