1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea

C15H22Cl2N2S — CID 19652400

IUPAC1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea
SMILESCC(C)CCCC(C)NC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H22Cl2N2S/c1-10(2)5-4-6-11(3)18-15(20)19-14-8-12(16)7-13(17)9-14/h7-11H,4-6H2,1-3H3,(H2,18,19,20)
InChIKeyBMIFRGVGSLKEEG-UHFFFAOYSA-N
MW333.33 g/mol
LogP5.49
Rot. Bonds6

About 1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea

1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea (PubChem CID 19652400) has the molecular formula C15H22Cl2N2S and a molecular weight of 333.33 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea
PubChem CID19652400
Molecular FormulaC15H22Cl2N2S
Molecular Weight333.33 g/mol
Exact Mass332.09
IUPAC Name1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea
SMILESCC(C)CCCC(C)NC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H22Cl2N2S/c1-10(2)5-4-6-11(3)18-15(20)19-14-8-12(16)7-13(17)9-14/h7-11H,4-6H2,1-3H3,(H2,18,19,20)
InChIKeyBMIFRGVGSLKEEG-UHFFFAOYSA-N
XLogP5.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.33
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651830
1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea
CID 19652386
1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 3733761
1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea
CID 19652393
1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea
CID 19652394
1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea
CID 17283534
N'-(3,5-dichlorophenyl)-N-(3-methylbutyl)oxamide
CID 4167970
1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea
CID 7943536
1-(3,5-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687859
methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19652444
1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea
CID 87656382
1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea
CID 103773082

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea (CID 19652400) is 1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea is CC(C)CCCC(C)NC(=S)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea?
The InChIKey is BMIFRGVGSLKEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2N2S/c1-10(2)5-4-6-11(3)18-15(20)19-14-8-12(16)7-13(17)9-14/h7-11H,4-6H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea?
1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea has a molecular weight of 333.33 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea is sourced from PubChem (CID 19652400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).