1,1-dibutyl-3-phenylthiourea

C15H24N2S — CID 3101699

IUPAC1,1-dibutyl-3-phenylthiourea
SMILESCCCCN(CCCC)C(=S)Nc1ccccc1
InChIInChI=1S/C15H24N2S/c1-3-5-12-17(13-6-4-2)15(18)16-14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3,(H,16,18)
InChIKeyDALNRYKLXQFYLE-UHFFFAOYSA-N
MW264.44 g/mol
LogP4.29
Rot. Bonds7

About 1,1-dibutyl-3-phenylthiourea

1,1-dibutyl-3-phenylthiourea (PubChem CID 3101699) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 1,1-dibutyl-3-phenylthiourea.

Molecular Properties

Compound Name1,1-dibutyl-3-phenylthiourea
PubChem CID3101699
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name1,1-dibutyl-3-phenylthiourea
SMILESCCCCN(CCCC)C(=S)Nc1ccccc1
InChIInChI=1S/C15H24N2S/c1-3-5-12-17(13-6-4-2)15(18)16-14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3,(H,16,18)
InChIKeyDALNRYKLXQFYLE-UHFFFAOYSA-N
XLogP4.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1-dibutyl-3-(3-chlorophenyl)thiourea
CID 3807195
1,1-dibutyl-3-(2-methylphenyl)thiourea
CID 19653127
3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea
CID 17283656
1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea
CID 19653145
1,1-dibutyl-3-(3,5-dichlorophenyl)thiourea
CID 17284778
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
3-(3-fluorophenyl)-1,1-dihexylthiourea
CID 19653368
1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8624419
3-(4-acetylphenyl)-1,1-dipentylthiourea
CID 19653315
N,N-dibutylbenzenecarbothioamide
CID 12716080
1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19653312
1-ethyl-1-hexyl-3-phenylurea
CID 168918798

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-phenylthiourea?
The IUPAC name of 1,1-dibutyl-3-phenylthiourea (CID 3101699) is 1,1-dibutyl-3-phenylthiourea.
What is the SMILES notation for 1,1-dibutyl-3-phenylthiourea?
The canonical SMILES for 1,1-dibutyl-3-phenylthiourea is CCCCN(CCCC)C(=S)Nc1ccccc1.
What is the InChIKey of 1,1-dibutyl-3-phenylthiourea?
The InChIKey is DALNRYKLXQFYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-3-5-12-17(13-6-4-2)15(18)16-14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3,(H,16,18).
What are the key properties of 1,1-dibutyl-3-phenylthiourea?
1,1-dibutyl-3-phenylthiourea has a molecular weight of 264.44 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-phenylthiourea is sourced from PubChem (CID 3101699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).