1-(3-chloro-4-fluorophenyl)-3-nonylthiourea

C16H24ClFN2S — CID 19651101

IUPAC1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
SMILESCCCCCCCCCNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H24ClFN2S/c1-2-3-4-5-6-7-8-11-19-16(21)20-13-9-10-15(18)14(17)12-13/h9-10,12H,2-8,11H2,1H3,(H2,19,20,21)
InChIKeyBUPVYSWFDSAGBO-UHFFFAOYSA-N
MW330.90 g/mol
LogP5.52
Rot. Bonds9

About 1-(3-chloro-4-fluorophenyl)-3-nonylthiourea

1-(3-chloro-4-fluorophenyl)-3-nonylthiourea (PubChem CID 19651101) has the molecular formula C16H24ClFN2S and a molecular weight of 330.90 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-nonylthiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
PubChem CID19651101
Molecular FormulaC16H24ClFN2S
Molecular Weight330.90 g/mol
Exact Mass330.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
SMILESCCCCCCCCCNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H24ClFN2S/c1-2-3-4-5-6-7-8-11-19-16(21)20-13-9-10-15(18)14(17)12-13/h9-10,12H,2-8,11H2,1H3,(H2,19,20,21)
InChIKeyBUPVYSWFDSAGBO-UHFFFAOYSA-N
XLogP5.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.90
LogP ≤ 55.52
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-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea
CID 20787837
N'-(3-chloro-4-fluorophenyl)-N-pentylpropanediamide
CID 108951922
3-chloro-N-decyl-4-fluoroaniline
CID 83108687
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate
CID 3863219
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
1-(3,5-dichlorophenyl)-3-pentylthiourea
CID 3716140
1-(2,5-dichlorophenyl)-3-heptylthiourea
CID 19650844
1-(2,4-dichlorophenyl)-3-octylthiourea
CID 17262672

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-nonylthiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-nonylthiourea (CID 19651101) is 1-(3-chloro-4-fluorophenyl)-3-nonylthiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-nonylthiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-nonylthiourea is CCCCCCCCCNC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-nonylthiourea?
The InChIKey is BUPVYSWFDSAGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2S/c1-2-3-4-5-6-7-8-11-19-16(21)20-13-9-10-15(18)14(17)12-13/h9-10,12H,2-8,11H2,1H3,(H2,19,20,21).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-nonylthiourea?
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea has a molecular weight of 330.90 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-nonylthiourea is sourced from PubChem (CID 19651101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).