1-(2,4-dichlorophenyl)-3-octylthiourea

C15H22Cl2N2S — CID 17262672

IUPAC1-(2,4-dichlorophenyl)-3-octylthiourea
SMILESCCCCCCCCNC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H22Cl2N2S/c1-2-3-4-5-6-7-10-18-15(20)19-14-9-8-12(16)11-13(14)17/h8-9,11H,2-7,10H2,1H3,(H2,18,19,20)
InChIKeyXCMVGRCHSMEBPH-UHFFFAOYSA-N
MW333.33 g/mol
LogP5.64
Rot. Bonds8

About 1-(2,4-dichlorophenyl)-3-octylthiourea

1-(2,4-dichlorophenyl)-3-octylthiourea (PubChem CID 17262672) has the molecular formula C15H22Cl2N2S and a molecular weight of 333.33 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-octylthiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-octylthiourea
PubChem CID17262672
Molecular FormulaC15H22Cl2N2S
Molecular Weight333.33 g/mol
Exact Mass332.09
IUPAC Name1-(2,4-dichlorophenyl)-3-octylthiourea
SMILESCCCCCCCCNC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H22Cl2N2S/c1-2-3-4-5-6-7-10-18-15(20)19-14-9-8-12(16)11-13(14)17/h8-9,11H,2-7,10H2,1H3,(H2,18,19,20)
InChIKeyXCMVGRCHSMEBPH-UHFFFAOYSA-N
XLogP5.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.33
LogP ≤ 55.64
H-Bond Donors ≤ 52
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-(2,5-dichlorophenyl)-3-heptylthiourea
CID 19650844
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624
1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea
CID 20787837
1-(4-bromo-2-chlorophenyl)-3-octylthiourea
CID 19651039
1-(4-bromo-2-chlorophenyl)-3-undecylthiourea
CID 19651304
1-(2-chlorophenyl)-3-nonylthiourea
CID 19651087
1-(2,4-dichlorophenyl)-3-[2-(diethylamino)ethyl]thiourea
CID 4572948
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
1-(2,4-difluorophenyl)-3-hexylthiourea
CID 19650768
1-(2-bromo-5-chlorophenyl)-3-butylthiourea
CID 116509564
1-(2,4-difluorophenyl)-3-octylthiourea
CID 19651018

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-octylthiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-octylthiourea (CID 17262672) is 1-(2,4-dichlorophenyl)-3-octylthiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-octylthiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-octylthiourea is CCCCCCCCNC(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-octylthiourea?
The InChIKey is XCMVGRCHSMEBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2N2S/c1-2-3-4-5-6-7-10-18-15(20)19-14-9-8-12(16)11-13(14)17/h8-9,11H,2-7,10H2,1H3,(H2,18,19,20).
What are the key properties of 1-(2,4-dichlorophenyl)-3-octylthiourea?
1-(2,4-dichlorophenyl)-3-octylthiourea has a molecular weight of 333.33 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-octylthiourea is sourced from PubChem (CID 17262672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).