1-[1-(4-tert-butylphenyl)ethyl]-3-pyridin-3-ylthiourea

C18H23N3S — CID 133184145

IUPAC1-[1-(4-tert-butylphenyl)ethyl]-3-pyridin-3-ylthiourea
SMILESCC(NC(=S)Nc1cccnc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H23N3S/c1-13(14-7-9-15(10-8-14)18(2,3)4)20-17(22)21-16-6-5-11-19-12-16/h5-13H,1-4H3,(H2,20,21,22)
InChIKeyIQFBPJLFERYMCT-UHFFFAOYSA-N
MW313.47 g/mol
LogP4.43
Rot. Bonds3

About 1-[1-(4-tert-butylphenyl)ethyl]-3-pyridin-3-ylthiourea

1-[1-(4-tert-butylphenyl)ethyl]-3-pyridin-3-ylthiourea (PubChem CID 133184145) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-[1-(4-tert-butylphenyl)ethyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[1-(4-tert-butylphenyl)ethyl]-3-pyridin-3-ylthiourea
PubChem CID133184145
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name1-[1-(4-tert-butylphenyl)ethyl]-3-pyridin-3-ylthiourea
SMILESCC(NC(=S)Nc1cccnc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H23N3S/c1-13(14-7-9-15(10-8-14)18(2,3)4)20-17(22)21-16-6-5-11-19-12-16/h5-13H,1-4H3,(H2,20,21,22)
InChIKeyIQFBPJLFERYMCT-UHFFFAOYSA-N
XLogP4.43
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.43
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-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea
CID 100713266
1-[(1S)-1-(4-methylphenyl)propyl]-3-pyridin-3-ylthiourea
CID 100651617
1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea
CID 2209954
1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 1298535
1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea
CID 100619207
4-tert-butyl-N-pyridin-3-ylbenzamide
CID 676176
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea
CID 100645106
1-methyl-3-(1-pyridin-3-ylethyl)thiourea
CID 115571961
1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea
CID 133215757
1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea
CID 99866154
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643661
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylphenyl)ethyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[1-(4-tert-butylphenyl)ethyl]-3-pyridin-3-ylthiourea (CID 133184145) is 1-[1-(4-tert-butylphenyl)ethyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[1-(4-tert-butylphenyl)ethyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[1-(4-tert-butylphenyl)ethyl]-3-pyridin-3-ylthiourea is CC(NC(=S)Nc1cccnc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[1-(4-tert-butylphenyl)ethyl]-3-pyridin-3-ylthiourea?
The InChIKey is IQFBPJLFERYMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3S/c1-13(14-7-9-15(10-8-14)18(2,3)4)20-17(22)21-16-6-5-11-19-12-16/h5-13H,1-4H3,(H2,20,21,22).
What are the key properties of 1-[1-(4-tert-butylphenyl)ethyl]-3-pyridin-3-ylthiourea?
1-[1-(4-tert-butylphenyl)ethyl]-3-pyridin-3-ylthiourea has a molecular weight of 313.47 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butylphenyl)ethyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 133184145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).