1,1-dibutyl-3-(2-methylphenyl)thiourea

C16H26N2S — CID 19653127

IUPAC1,1-dibutyl-3-(2-methylphenyl)thiourea
SMILESCCCCN(CCCC)C(=S)Nc1ccccc1C
InChIInChI=1S/C16H26N2S/c1-4-6-12-18(13-7-5-2)16(19)17-15-11-9-8-10-14(15)3/h8-11H,4-7,12-13H2,1-3H3,(H,17,19)
InChIKeyUYHMSPMNDUMNBR-UHFFFAOYSA-N
MW278.46 g/mol
LogP4.59
Rot. Bonds7

About 1,1-dibutyl-3-(2-methylphenyl)thiourea

1,1-dibutyl-3-(2-methylphenyl)thiourea (PubChem CID 19653127) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 1,1-dibutyl-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1,1-dibutyl-3-(2-methylphenyl)thiourea
PubChem CID19653127
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name1,1-dibutyl-3-(2-methylphenyl)thiourea
SMILESCCCCN(CCCC)C(=S)Nc1ccccc1C
InChIInChI=1S/C16H26N2S/c1-4-6-12-18(13-7-5-2)16(19)17-15-11-9-8-10-14(15)3/h8-11H,4-7,12-13H2,1-3H3,(H,17,19)
InChIKeyUYHMSPMNDUMNBR-UHFFFAOYSA-N
XLogP4.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 54.59
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-chloro-2-methylphenyl)thiourea
CID 19653149
1,1-dibutyl-3-phenylthiourea
CID 3101699
1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
2-(dibutylamino)-N-(2-methylphenyl)acetamide;hydrochloride
CID 3026049
3-(2,3-dichlorophenyl)-1,1-dipentylthiourea
CID 19653296
1,1-dibutyl-3-(2,3-dimethylphenyl)urea
CID 4157557
3-naphthalen-1-yl-1,1-dipropylthiourea
CID 19653014
2-(diethylamino)-N-(2-methylphenyl)-2-sulfanylideneacetamide
CID 56694544
2-[butyl(2-hydroxyethyl)amino]-N-(2-methylphenyl)acetamide
CID 60688995
3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4152505
1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304
1-ethyl-3-(2-methylphenyl)-1-naphthalen-1-ylthiourea
CID 23934124

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-(2-methylphenyl)thiourea?
The IUPAC name of 1,1-dibutyl-3-(2-methylphenyl)thiourea (CID 19653127) is 1,1-dibutyl-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1,1-dibutyl-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1,1-dibutyl-3-(2-methylphenyl)thiourea is CCCCN(CCCC)C(=S)Nc1ccccc1C.
What is the InChIKey of 1,1-dibutyl-3-(2-methylphenyl)thiourea?
The InChIKey is UYHMSPMNDUMNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-4-6-12-18(13-7-5-2)16(19)17-15-11-9-8-10-14(15)3/h8-11H,4-7,12-13H2,1-3H3,(H,17,19).
What are the key properties of 1,1-dibutyl-3-(2-methylphenyl)thiourea?
1,1-dibutyl-3-(2-methylphenyl)thiourea has a molecular weight of 278.46 g/mol, XLogP of 4.59, 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-(2-methylphenyl)thiourea is sourced from PubChem (CID 19653127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).