1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea

C14H19N3OS — CID 115597429

IUPAC1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1cc(C#N)ccc1C
InChIInChI=1S/C14H19N3OS/c1-3-18-8-4-7-16-14(19)17-13-9-12(10-15)6-5-11(13)2/h5-6,9H,3-4,7-8H2,1-2H3,(H2,16,17,19)
InChIKeyHBMVYERASYBGHA-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.58
Rot. Bonds6

About 1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea

1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea (PubChem CID 115597429) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea
PubChem CID115597429
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1cc(C#N)ccc1C
InChIInChI=1S/C14H19N3OS/c1-3-18-8-4-7-16-14(19)17-13-9-12(10-15)6-5-11(13)2/h5-6,9H,3-4,7-8H2,1-2H3,(H2,16,17,19)
InChIKeyHBMVYERASYBGHA-UHFFFAOYSA-N
XLogP2.58
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.58
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-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
CID 107788685
1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 113218424
1-(2-bromo-4-cyanophenyl)-3-(3-methoxypropyl)thiourea
CID 107788686
1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 116509706
1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
CID 115605178
1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea
CID 115579453
1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea
CID 103579626
1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea
CID 115570464
1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 113231125
4-cyano-N-(3-ethoxypropyl)benzamide
CID 24708113
1-(2,6-dichloro-3-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 115610639
1-[[3-[(4-cyanophenoxy)methyl]benzoyl]amino]-3-(3-ethoxypropyl)thiourea
CID 19581728

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea (CID 115597429) is 1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)Nc1cc(C#N)ccc1C.
What is the InChIKey of 1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea?
The InChIKey is HBMVYERASYBGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-3-18-8-4-7-16-14(19)17-13-9-12(10-15)6-5-11(13)2/h5-6,9H,3-4,7-8H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea?
1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea has a molecular weight of 277.39 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 115597429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).