1-(3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea

C14H22N2OS — CID 2171176

IUPAC1-(3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C14H22N2OS/c1-4-17-7-5-6-15-14(18)16-13-9-11(2)8-12(3)10-13/h8-10H,4-7H2,1-3H3,(H2,15,16,18)
InChIKeyNVQUWDLHPINZKL-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.02
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea

1-(3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea (PubChem CID 2171176) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea
PubChem CID2171176
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name1-(3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C14H22N2OS/c1-4-17-7-5-6-15-14(18)16-13-9-11(2)8-12(3)10-13/h8-10H,4-7H2,1-3H3,(H2,15,16,18)
InChIKeyNVQUWDLHPINZKL-UHFFFAOYSA-N
XLogP3.02
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea (CID 2171176) is 1-(3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)Nc1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea?
The InChIKey is NVQUWDLHPINZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-4-17-7-5-6-15-14(18)16-13-9-11(2)8-12(3)10-13/h8-10H,4-7H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-(3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea?
1-(3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea has a molecular weight of 266.41 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 2171176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).