1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea

C15H22Cl2N2S — CID 19653145

IUPAC1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea
SMILESCCCCN(CCCC)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H22Cl2N2S/c1-3-5-9-19(10-6-4-2)15(20)18-12-7-8-13(16)14(17)11-12/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,20)
InChIKeyMUTCFVKESSBWJX-UHFFFAOYSA-N
MW333.33 g/mol
LogP5.59
Rot. Bonds7

About 1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea

1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea (PubChem CID 19653145) has the molecular formula C15H22Cl2N2S and a molecular weight of 333.33 g/mol. Its IUPAC name is 1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea
PubChem CID19653145
Molecular FormulaC15H22Cl2N2S
Molecular Weight333.33 g/mol
Exact Mass332.09
IUPAC Name1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea
SMILESCCCCN(CCCC)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H22Cl2N2S/c1-3-5-9-19(10-6-4-2)15(20)18-12-7-8-13(16)14(17)11-12/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,20)
InChIKeyMUTCFVKESSBWJX-UHFFFAOYSA-N
XLogP5.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.33
LogP ≤ 55.59
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

3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
CID 19653299
1,1-dibutyl-3-(3-chlorophenyl)thiourea
CID 3807195
1,1-dibutyl-3-(3,5-dichlorophenyl)thiourea
CID 17284778
3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea
CID 3559038
1,1-dibutyl-3-phenylthiourea
CID 3101699
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea
CID 17299033
methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)carbamoyl]carbamimidothioate
CID 54079841
1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea
CID 2818823
3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea
CID 17283656
3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea
CID 19653308
1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea
CID 19653149

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea?
The IUPAC name of 1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea (CID 19653145) is 1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea?
The canonical SMILES for 1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea is CCCCN(CCCC)C(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea?
The InChIKey is MUTCFVKESSBWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2N2S/c1-3-5-9-19(10-6-4-2)15(20)18-12-7-8-13(16)14(17)11-12/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,20).
What are the key properties of 1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea?
1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea has a molecular weight of 333.33 g/mol, XLogP of 5.59, 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-(3,4-dichlorophenyl)thiourea is sourced from PubChem (CID 19653145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).