3-(2,3-dichlorophenyl)-1,1-dipentylthiourea

C17H26Cl2N2S — CID 19653296

IUPAC3-(2,3-dichlorophenyl)-1,1-dipentylthiourea
SMILESCCCCCN(CCCCC)C(=S)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H26Cl2N2S/c1-3-5-7-12-21(13-8-6-4-2)17(22)20-15-11-9-10-14(18)16(15)19/h9-11H,3-8,12-13H2,1-2H3,(H,20,22)
InChIKeyBCAHXTJRSHIKII-UHFFFAOYSA-N
MW361.38 g/mol
LogP6.37
Rot. Bonds9

About 3-(2,3-dichlorophenyl)-1,1-dipentylthiourea

3-(2,3-dichlorophenyl)-1,1-dipentylthiourea (PubChem CID 19653296) has the molecular formula C17H26Cl2N2S and a molecular weight of 361.38 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-1,1-dipentylthiourea.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-1,1-dipentylthiourea
PubChem CID19653296
Molecular FormulaC17H26Cl2N2S
Molecular Weight361.38 g/mol
Exact Mass360.12
IUPAC Name3-(2,3-dichlorophenyl)-1,1-dipentylthiourea
SMILESCCCCCN(CCCCC)C(=S)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H26Cl2N2S/c1-3-5-7-12-21(13-8-6-4-2)17(22)20-15-11-9-10-14(18)16(15)19/h9-11H,3-8,12-13H2,1-2H3,(H,20,22)
InChIKeyBCAHXTJRSHIKII-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'}

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Related Compounds

1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea
CID 19653149
3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
CID 17379704
3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
CID 19653299
1,1-dibutyl-3-(2-methylphenyl)thiourea
CID 19653127
3-(2,3-dichlorophenyl)-1,1-diethylurea
CID 4098247
1,1-dibutyl-3-(3-chlorophenyl)thiourea
CID 3807195
1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea
CID 19653145
2-[butyl(2-hydroxyethyl)amino]-N-(2,3-dichlorophenyl)acetamide
CID 60689184
1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea
CID 19652308
N-(2,3-dichlorophenyl)-2-(hexadecylamino)acetamide
CID 54808960
N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3437303
1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea
CID 2731362

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-1,1-dipentylthiourea?
The IUPAC name of 3-(2,3-dichlorophenyl)-1,1-dipentylthiourea (CID 19653296) is 3-(2,3-dichlorophenyl)-1,1-dipentylthiourea.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-1,1-dipentylthiourea?
The canonical SMILES for 3-(2,3-dichlorophenyl)-1,1-dipentylthiourea is CCCCCN(CCCCC)C(=S)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 3-(2,3-dichlorophenyl)-1,1-dipentylthiourea?
The InChIKey is BCAHXTJRSHIKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N2S/c1-3-5-7-12-21(13-8-6-4-2)17(22)20-15-11-9-10-14(18)16(15)19/h9-11H,3-8,12-13H2,1-2H3,(H,20,22).
What are the key properties of 3-(2,3-dichlorophenyl)-1,1-dipentylthiourea?
3-(2,3-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-(2,3-dichlorophenyl)-1,1-dipentylthiourea is sourced from PubChem (CID 19653296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).