1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea

C21H26N2OS — CID 2209954

IUPAC1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H26N2OS/c1-14(16-6-10-18(11-7-16)21(3,4)5)22-20(25)23-19-12-8-17(9-13-19)15(2)24/h6-14H,1-5H3,(H2,22,23,25)/t14-/m1/s1
InChIKeyTUZQHHZNYZIMKT-CQSZACIVSA-N
MW354.52 g/mol
LogP5.23
Rot. Bonds4

About 1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea

1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea (PubChem CID 2209954) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea
PubChem CID2209954
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H26N2OS/c1-14(16-6-10-18(11-7-16)21(3,4)5)22-20(25)23-19-12-8-17(9-13-19)15(2)24/h6-14H,1-5H3,(H2,22,23,25)/t14-/m1/s1
InChIKeyTUZQHHZNYZIMKT-CQSZACIVSA-N
XLogP5.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.23
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-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100620104
1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea
CID 970275
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea
CID 100645106
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643661
N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide
CID 133215308
1-[1-(4-tert-butylphenyl)ethyl]-3-pyridin-3-ylthiourea
CID 133184145
4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
CID 15955648
4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 100647093
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 1298535
N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 979162
1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea
CID 100619207

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea (CID 2209954) is 1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea is CC(=O)c1ccc(NC(=S)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea?
The InChIKey is TUZQHHZNYZIMKT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-14(16-6-10-18(11-7-16)21(3,4)5)22-20(25)23-19-12-8-17(9-13-19)15(2)24/h6-14H,1-5H3,(H2,22,23,25)/t14-/m1/s1.
What are the key properties of 1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea?
1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea has a molecular weight of 354.52 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea is sourced from PubChem (CID 2209954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).