3-butyl-1-(4-ethylphenyl)-1-methylthiourea

C14H22N2S — CID 116508190

IUPAC3-butyl-1-(4-ethylphenyl)-1-methylthiourea
SMILESCCCCNC(=S)N(C)c1ccc(CC)cc1
InChIInChI=1S/C14H22N2S/c1-4-6-11-15-14(17)16(3)13-9-7-12(5-2)8-10-13/h7-10H,4-6,11H2,1-3H3,(H,15,17)
InChIKeyIDMCKNMPFFJUBL-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.36
Rot. Bonds5

About 3-butyl-1-(4-ethylphenyl)-1-methylthiourea

3-butyl-1-(4-ethylphenyl)-1-methylthiourea (PubChem CID 116508190) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 3-butyl-1-(4-ethylphenyl)-1-methylthiourea.

Molecular Properties

Compound Name3-butyl-1-(4-ethylphenyl)-1-methylthiourea
PubChem CID116508190
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name3-butyl-1-(4-ethylphenyl)-1-methylthiourea
SMILESCCCCNC(=S)N(C)c1ccc(CC)cc1
InChIInChI=1S/C14H22N2S/c1-4-6-11-15-14(17)16(3)13-9-7-12(5-2)8-10-13/h7-10H,4-6,11H2,1-3H3,(H,15,17)
InChIKeyIDMCKNMPFFJUBL-UHFFFAOYSA-N
XLogP3.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-butyl-1-(4-ethylphenyl)-1-methylthiourea?
The IUPAC name of 3-butyl-1-(4-ethylphenyl)-1-methylthiourea (CID 116508190) is 3-butyl-1-(4-ethylphenyl)-1-methylthiourea.
What is the SMILES notation for 3-butyl-1-(4-ethylphenyl)-1-methylthiourea?
The canonical SMILES for 3-butyl-1-(4-ethylphenyl)-1-methylthiourea is CCCCNC(=S)N(C)c1ccc(CC)cc1.
What is the InChIKey of 3-butyl-1-(4-ethylphenyl)-1-methylthiourea?
The InChIKey is IDMCKNMPFFJUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-4-6-11-15-14(17)16(3)13-9-7-12(5-2)8-10-13/h7-10H,4-6,11H2,1-3H3,(H,15,17).
What are the key properties of 3-butyl-1-(4-ethylphenyl)-1-methylthiourea?
3-butyl-1-(4-ethylphenyl)-1-methylthiourea has a molecular weight of 250.41 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(4-ethylphenyl)-1-methylthiourea is sourced from PubChem (CID 116508190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).