1,1-dibutyl-3-(3-chlorophenyl)thiourea

C15H23ClN2S — CID 3807195

IUPAC1,1-dibutyl-3-(3-chlorophenyl)thiourea
SMILESCCCCN(CCCC)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C15H23ClN2S/c1-3-5-10-18(11-6-4-2)15(19)17-14-9-7-8-13(16)12-14/h7-9,12H,3-6,10-11H2,1-2H3,(H,17,19)
InChIKeyMLZQNMZLJPWJFK-UHFFFAOYSA-N
MW298.88 g/mol
LogP4.94
Rot. Bonds7

About 1,1-dibutyl-3-(3-chlorophenyl)thiourea

1,1-dibutyl-3-(3-chlorophenyl)thiourea (PubChem CID 3807195) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is 1,1-dibutyl-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1,1-dibutyl-3-(3-chlorophenyl)thiourea
PubChem CID3807195
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC Name1,1-dibutyl-3-(3-chlorophenyl)thiourea
SMILESCCCCN(CCCC)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C15H23ClN2S/c1-3-5-10-18(11-6-4-2)15(19)17-14-9-7-8-13(16)12-14/h7-9,12H,3-6,10-11H2,1-2H3,(H,17,19)
InChIKeyMLZQNMZLJPWJFK-UHFFFAOYSA-N
XLogP4.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 54.94
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-(3,5-dichlorophenyl)thiourea
CID 17284778
1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea
CID 19653145
1,1-dibutyl-3-phenylthiourea
CID 3101699
3-(3-chlorophenyl)-1,1-dimethylthiourea
CID 3667583
3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
CID 19653299
3-(3-fluorophenyl)-1,1-dihexylthiourea
CID 19653368
1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8624419
1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19653312
1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea
CID 19653149
methyl 3-(dihexylcarbamothioylamino)benzoate
CID 4001318
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
3-[(3-chlorophenyl)carbamothioyl-(1H-indol-3-ylmethyl)amino]propyl-diethylazanium
CID 3608911

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1,1-dibutyl-3-(3-chlorophenyl)thiourea (CID 3807195) is 1,1-dibutyl-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1,1-dibutyl-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1,1-dibutyl-3-(3-chlorophenyl)thiourea is CCCCN(CCCC)C(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1,1-dibutyl-3-(3-chlorophenyl)thiourea?
The InChIKey is MLZQNMZLJPWJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-3-5-10-18(11-6-4-2)15(19)17-14-9-7-8-13(16)12-14/h7-9,12H,3-6,10-11H2,1-2H3,(H,17,19).
What are the key properties of 1,1-dibutyl-3-(3-chlorophenyl)thiourea?
1,1-dibutyl-3-(3-chlorophenyl)thiourea has a molecular weight of 298.88 g/mol, XLogP of 4.94, 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-chlorophenyl)thiourea is sourced from PubChem (CID 3807195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).