1-butyl-3-(3-propan-2-ylphenyl)thiourea

C14H22N2S — CID 113218399

IUPAC1-butyl-3-(3-propan-2-ylphenyl)thiourea
SMILESCCCCNC(=S)Nc1cccc(C(C)C)c1
InChIInChI=1S/C14H22N2S/c1-4-5-9-15-14(17)16-13-8-6-7-12(10-13)11(2)3/h6-8,10-11H,4-5,9H2,1-3H3,(H2,15,16,17)
InChIKeyUOSPUQJYRTZHPW-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.90
Rot. Bonds5

About 1-butyl-3-(3-propan-2-ylphenyl)thiourea

1-butyl-3-(3-propan-2-ylphenyl)thiourea (PubChem CID 113218399) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-butyl-3-(3-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(3-propan-2-ylphenyl)thiourea
PubChem CID113218399
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name1-butyl-3-(3-propan-2-ylphenyl)thiourea
SMILESCCCCNC(=S)Nc1cccc(C(C)C)c1
InChIInChI=1S/C14H22N2S/c1-4-5-9-15-14(17)16-13-8-6-7-12(10-13)11(2)3/h6-8,10-11H,4-5,9H2,1-3H3,(H2,15,16,17)
InChIKeyUOSPUQJYRTZHPW-UHFFFAOYSA-N
XLogP3.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-(3-acetylphenyl)-3-heptylthiourea
CID 19650862
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100756561
1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100607309
4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070823
3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide
CID 53365173
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-butyl-3-(3-propan-2-ylphenyl)thiourea (CID 113218399) is 1-butyl-3-(3-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-butyl-3-(3-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-butyl-3-(3-propan-2-ylphenyl)thiourea is CCCCNC(=S)Nc1cccc(C(C)C)c1.
What is the InChIKey of 1-butyl-3-(3-propan-2-ylphenyl)thiourea?
The InChIKey is UOSPUQJYRTZHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-4-5-9-15-14(17)16-13-8-6-7-12(10-13)11(2)3/h6-8,10-11H,4-5,9H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-butyl-3-(3-propan-2-ylphenyl)thiourea?
1-butyl-3-(3-propan-2-ylphenyl)thiourea has a molecular weight of 250.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 113218399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).