3-(3,4-dichlorophenyl)-1,1-dipentylthiourea

C17H26Cl2N2S — CID 19653299

IUPAC3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
SMILESCCCCCN(CCCCC)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H26Cl2N2S/c1-3-5-7-11-21(12-8-6-4-2)17(22)20-14-9-10-15(18)16(19)13-14/h9-10,13H,3-8,11-12H2,1-2H3,(H,20,22)
InChIKeyNBLKCUQCEYWFMF-UHFFFAOYSA-N
MW361.38 g/mol
LogP6.37
Rot. Bonds9

About 3-(3,4-dichlorophenyl)-1,1-dipentylthiourea

3-(3,4-dichlorophenyl)-1,1-dipentylthiourea (PubChem CID 19653299) has the molecular formula C17H26Cl2N2S and a molecular weight of 361.38 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1,1-dipentylthiourea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
PubChem CID19653299
Molecular FormulaC17H26Cl2N2S
Molecular Weight361.38 g/mol
Exact Mass360.12
IUPAC Name3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
SMILESCCCCCN(CCCCC)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H26Cl2N2S/c1-3-5-7-11-21(12-8-6-4-2)17(22)20-14-9-10-15(18)16(19)13-14/h9-10,13H,3-8,11-12H2,1-2H3,(H,20,22)
InChIKeyNBLKCUQCEYWFMF-UHFFFAOYSA-N
XLogP6.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.38
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(3,4-dichlorophenyl)-1,1-dipentylthiourea 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

1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea
CID 19653145
3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea
CID 3559038
3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea
CID 17299033
1,1-dibutyl-3-(3-chlorophenyl)thiourea
CID 3807195
3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea
CID 19653308
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1,1-dibutyl-3-(3,5-dichlorophenyl)thiourea
CID 17284778
3-(3-fluorophenyl)-1,1-dihexylthiourea
CID 19653368
3-(4-acetylphenyl)-1,1-dipentylthiourea
CID 19653315
3-(2,3-dichlorophenyl)-1,1-dipentylthiourea
CID 19653296
1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19653312
N-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-N',N'-dipentylpropanediamide
CID 10623208

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1,1-dipentylthiourea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1,1-dipentylthiourea (CID 19653299) is 3-(3,4-dichlorophenyl)-1,1-dipentylthiourea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1,1-dipentylthiourea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1,1-dipentylthiourea is CCCCCN(CCCCC)C(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1,1-dipentylthiourea?
The InChIKey is NBLKCUQCEYWFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N2S/c1-3-5-7-11-21(12-8-6-4-2)17(22)20-14-9-10-15(18)16(19)13-14/h9-10,13H,3-8,11-12H2,1-2H3,(H,20,22).
What are the key properties of 3-(3,4-dichlorophenyl)-1,1-dipentylthiourea?
3-(3,4-dichlorophenyl)-1,1-dipentylthiourea has a molecular weight of 361.38 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1,1-dipentylthiourea is sourced from PubChem (CID 19653299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).