1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea

C13H16ClN3OS — CID 115605178

IUPAC1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H16ClN3OS/c1-2-18-7-3-6-16-13(19)17-11-5-4-10(9-15)12(14)8-11/h4-5,8H,2-3,6-7H2,1H3,(H2,16,17,19)
InChIKeyOSEMUXGOMSSSSK-UHFFFAOYSA-N
MW297.81 g/mol
LogP2.92
Rot. Bonds6

About 1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea

1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea (PubChem CID 115605178) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
PubChem CID115605178
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H16ClN3OS/c1-2-18-7-3-6-16-13(19)17-11-5-4-10(9-15)12(14)8-11/h4-5,8H,2-3,6-7H2,1H3,(H2,16,17,19)
InChIKeyOSEMUXGOMSSSSK-UHFFFAOYSA-N
XLogP2.92
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115687528
1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea
CID 3732549
1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 115597429
ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate
CID 4668305
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 113231125
1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
CID 107788685
1-(2,6-dichloro-3-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 115610639
1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea
CID 103579626
1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea
CID 115687471
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea (CID 115605178) is 1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea?
The InChIKey is OSEMUXGOMSSSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-2-18-7-3-6-16-13(19)17-11-5-4-10(9-15)12(14)8-11/h4-5,8H,2-3,6-7H2,1H3,(H2,16,17,19).
What are the key properties of 1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea?
1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea has a molecular weight of 297.81 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 115605178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).