1-(4-butan-2-ylphenyl)-3-tert-butylthiourea

C15H24N2S — CID 19651891

IUPAC1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
SMILESCCC(C)c1ccc(NC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C15H24N2S/c1-6-11(2)12-7-9-13(10-8-12)16-14(18)17-15(3,4)5/h7-11H,6H2,1-5H3,(H2,16,17,18)
InChIKeyFDCUUSPPNUHHTL-UHFFFAOYSA-N
MW264.44 g/mol
LogP4.28
Rot. Bonds3

About 1-(4-butan-2-ylphenyl)-3-tert-butylthiourea

1-(4-butan-2-ylphenyl)-3-tert-butylthiourea (PubChem CID 19651891) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3-tert-butylthiourea.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
PubChem CID19651891
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
SMILESCCC(C)c1ccc(NC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C15H24N2S/c1-6-11(2)12-7-9-13(10-8-12)16-14(18)17-15(3,4)5/h7-11H,6H2,1-5H3,(H2,16,17,18)
InChIKeyFDCUUSPPNUHHTL-UHFFFAOYSA-N
XLogP4.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-butan-2-ylphenyl)-3-tert-butylurea
CID 6471062
1-acetamido-3-(4-butan-2-ylphenyl)thiourea
CID 17372241
1-(4-butan-2-ylphenyl)-3-hexylthiourea
CID 19650766
1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea
CID 17284164
1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea
CID 7470196
3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium
CID 2210044
1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea
CID 17372708
1-(4-butan-2-ylphenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea
CID 17298310
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide
CID 881390
1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea
CID 4036004
1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea
CID 17269929
1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea
CID 40621707

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-3-tert-butylthiourea?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3-tert-butylthiourea (CID 19651891) is 1-(4-butan-2-ylphenyl)-3-tert-butylthiourea.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3-tert-butylthiourea?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3-tert-butylthiourea is CCC(C)c1ccc(NC(=S)NC(C)(C)C)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3-tert-butylthiourea?
The InChIKey is FDCUUSPPNUHHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-6-11(2)12-7-9-13(10-8-12)16-14(18)17-15(3,4)5/h7-11H,6H2,1-5H3,(H2,16,17,18).
What are the key properties of 1-(4-butan-2-ylphenyl)-3-tert-butylthiourea?
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea has a molecular weight of 264.44 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-3-tert-butylthiourea is sourced from PubChem (CID 19651891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).