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

C10H12ClFN2S — CID 8618876

IUPAC1-(3-chloro-4-fluorophenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H12ClFN2S/c1-2-5-13-10(15)14-7-3-4-9(12)8(11)6-7/h3-4,6H,2,5H2,1H3,(H2,13,14,15)
InChIKeyFYSHUKFTYPBCCV-UHFFFAOYSA-N
MW246.74 g/mol
LogP3.18
Rot. Bonds3

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

1-(3-chloro-4-fluorophenyl)-3-propylthiourea (PubChem CID 8618876) has the molecular formula C10H12ClFN2S and a molecular weight of 246.74 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-propylthiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-propylthiourea
PubChem CID8618876
Molecular FormulaC10H12ClFN2S
Molecular Weight246.74 g/mol
Exact Mass246.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H12ClFN2S/c1-2-5-13-10(15)14-7-3-4-9(12)8(11)6-7/h3-4,6H,2,5H2,1H3,(H2,13,14,15)
InChIKeyFYSHUKFTYPBCCV-UHFFFAOYSA-N
XLogP3.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-hexylthiourea
CID 19650769
(2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide
CID 9095750
1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea
CID 8668815
1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea
CID 115602047
1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19573275
1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 8749644
1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615226
pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate
CID 3863219
1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698848
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-propylthiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-propylthiourea (CID 8618876) is 1-(3-chloro-4-fluorophenyl)-3-propylthiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-propylthiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-propylthiourea is CCCNC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-propylthiourea?
The InChIKey is FYSHUKFTYPBCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN2S/c1-2-5-13-10(15)14-7-3-4-9(12)8(11)6-7/h3-4,6H,2,5H2,1H3,(H2,13,14,15).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-propylthiourea?
1-(3-chloro-4-fluorophenyl)-3-propylthiourea has a molecular weight of 246.74 g/mol, XLogP of 3.18, 3 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-propylthiourea is sourced from PubChem (CID 8618876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).