1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea

C12H16ClFN2OS — CID 113231125

IUPAC1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1cc(F)ccc1Cl
InChIInChI=1S/C12H16ClFN2OS/c1-2-17-7-3-6-15-12(18)16-11-8-9(14)4-5-10(11)13/h4-5,8H,2-3,6-7H2,1H3,(H2,15,16,18)
InChIKeyIYZOKXNUFMUWKZ-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.19
Rot. Bonds6

About 1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea

1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea (PubChem CID 113231125) has the molecular formula C12H16ClFN2OS and a molecular weight of 290.79 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea
PubChem CID113231125
Molecular FormulaC12H16ClFN2OS
Molecular Weight290.79 g/mol
Exact Mass290.07
IUPAC Name1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1cc(F)ccc1Cl
InChIInChI=1S/C12H16ClFN2OS/c1-2-17-7-3-6-15-12(18)16-11-8-9(14)4-5-10(11)13/h4-5,8H,2-3,6-7H2,1H3,(H2,15,16,18)
InChIKeyIYZOKXNUFMUWKZ-UHFFFAOYSA-N
XLogP3.19
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 113218424
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea
CID 115570504
1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea
CID 115570464
1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115687528
1-(2,6-dichloro-3-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 115610639
1-(2-chloro-5-fluorophenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110021221
1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 8624726
N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 102615423
1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea
CID 115579453
2-chloro-N-(3-ethoxypropyl)-4-fluoroaniline
CID 65175214
1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea
CID 115570269
1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 116509706

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea (CID 113231125) is 1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)Nc1cc(F)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea?
The InChIKey is IYZOKXNUFMUWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2OS/c1-2-17-7-3-6-15-12(18)16-11-8-9(14)4-5-10(11)13/h4-5,8H,2-3,6-7H2,1H3,(H2,15,16,18).
What are the key properties of 1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea?
1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea has a molecular weight of 290.79 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 113231125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).