1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea

C17H18Cl2N2S — CID 17299089

IUPAC1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea
SMILESCCCCc1ccccc1NC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H18Cl2N2S/c1-2-3-6-12-7-4-5-8-15(12)20-17(22)21-16-11-13(18)9-10-14(16)19/h4-5,7-11H,2-3,6H2,1H3,(H2,20,21,22)
InChIKeyRODFNZLIYYLZOM-UHFFFAOYSA-N
MW353.32 g/mol
LogP6.14
Rot. Bonds5

About 1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea

1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea (PubChem CID 17299089) has the molecular formula C17H18Cl2N2S and a molecular weight of 353.32 g/mol. Its IUPAC name is 1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea
PubChem CID17299089
Molecular FormulaC17H18Cl2N2S
Molecular Weight353.32 g/mol
Exact Mass352.06
IUPAC Name1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea
SMILESCCCCc1ccccc1NC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H18Cl2N2S/c1-2-3-6-12-7-4-5-8-15(12)20-17(22)21-16-11-13(18)9-10-14(16)19/h4-5,7-11H,2-3,6H2,1H3,(H2,20,21,22)
InChIKeyRODFNZLIYYLZOM-UHFFFAOYSA-N
XLogP6.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.32
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea
CID 17300794
1-(2,5-dichlorophenyl)-3-heptylthiourea
CID 19650844
1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea
CID 17283534
N-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide
CID 21314057
zinc bis(N-(2-butylphenyl)carbamodithioate)
CID 87339212
(2-butylphenyl)carbamodithioic acid;tungsten
CID 174689067
1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea
CID 53365117
N-[2-[(2,5-dichloroanilino)methyl]phenyl]acetamide
CID 66387224
1-[2-(aminomethyl)phenyl]-3-(2,5-dichlorophenyl)urea
CID 64895840
1,3-bis(2-ethylphenyl)thiourea
CID 3034485
1-(2-chlorophenyl)-3-[2-(hydroxymethyl)phenyl]thiourea
CID 23737685
(2-heptylphenyl)carbamodithioic acid
CID 14981915

Frequently Asked Questions

What is the IUPAC name of 1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea?
The IUPAC name of 1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea (CID 17299089) is 1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea.
What is the SMILES notation for 1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea?
The canonical SMILES for 1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea is CCCCc1ccccc1NC(=S)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea?
The InChIKey is RODFNZLIYYLZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2S/c1-2-3-6-12-7-4-5-8-15(12)20-17(22)21-16-11-13(18)9-10-14(16)19/h4-5,7-11H,2-3,6H2,1H3,(H2,20,21,22).
What are the key properties of 1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea?
1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea has a molecular weight of 353.32 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea is sourced from PubChem (CID 17299089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).