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

C13H18ClFN2S — CID 19650769

IUPAC1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
SMILESCCCCCCNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2S/c1-2-3-4-5-8-16-13(18)17-10-6-7-12(15)11(14)9-10/h6-7,9H,2-5,8H2,1H3,(H2,16,17,18)
InChIKeyNOOZPWFZMODZFE-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.35
Rot. Bonds6

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

1-(3-chloro-4-fluorophenyl)-3-hexylthiourea (PubChem CID 19650769) has the molecular formula C13H18ClFN2S and a molecular weight of 288.82 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-hexylthiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
PubChem CID19650769
Molecular FormulaC13H18ClFN2S
Molecular Weight288.82 g/mol
Exact Mass288.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
SMILESCCCCCCNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2S/c1-2-3-4-5-8-16-13(18)17-10-6-7-12(15)11(14)9-10/h6-7,9H,2-5,8H2,1H3,(H2,16,17,18)
InChIKeyNOOZPWFZMODZFE-UHFFFAOYSA-N
XLogP4.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.35
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-nonylthiourea
CID 19651101
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-(3,5-dichlorophenyl)-3-pentylthiourea
CID 3716140
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
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-hexylthiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-hexylthiourea (CID 19650769) is 1-(3-chloro-4-fluorophenyl)-3-hexylthiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-hexylthiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-hexylthiourea is CCCCCCNC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-hexylthiourea?
The InChIKey is NOOZPWFZMODZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2S/c1-2-3-4-5-8-16-13(18)17-10-6-7-12(15)11(14)9-10/h6-7,9H,2-5,8H2,1H3,(H2,16,17,18).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-hexylthiourea?
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea has a molecular weight of 288.82 g/mol, XLogP of 4.35, 6 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-hexylthiourea is sourced from PubChem (CID 19650769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).