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

C13H17N3S — CID 116508407

IUPAC3-butyl-1-(4-cyanophenyl)-1-methylthiourea
SMILESCCCCNC(=S)N(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H17N3S/c1-3-4-9-15-13(17)16(2)12-7-5-11(10-14)6-8-12/h5-8H,3-4,9H2,1-2H3,(H,15,17)
InChIKeyKBXSPPSIMVPZMZ-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.67
Rot. Bonds4

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

3-butyl-1-(4-cyanophenyl)-1-methylthiourea (PubChem CID 116508407) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-butyl-1-(4-cyanophenyl)-1-methylthiourea.

Molecular Properties

Compound Name3-butyl-1-(4-cyanophenyl)-1-methylthiourea
PubChem CID116508407
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-butyl-1-(4-cyanophenyl)-1-methylthiourea
SMILESCCCCNC(=S)N(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H17N3S/c1-3-4-9-15-13(17)16(2)12-7-5-11(10-14)6-8-12/h5-8H,3-4,9H2,1-2H3,(H,15,17)
InChIKeyKBXSPPSIMVPZMZ-UHFFFAOYSA-N
XLogP2.67
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
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 3-butyl-1-(4-cyanophenyl)-1-methylthiourea?
The IUPAC name of 3-butyl-1-(4-cyanophenyl)-1-methylthiourea (CID 116508407) is 3-butyl-1-(4-cyanophenyl)-1-methylthiourea.
What is the SMILES notation for 3-butyl-1-(4-cyanophenyl)-1-methylthiourea?
The canonical SMILES for 3-butyl-1-(4-cyanophenyl)-1-methylthiourea is CCCCNC(=S)N(C)c1ccc(C#N)cc1.
What is the InChIKey of 3-butyl-1-(4-cyanophenyl)-1-methylthiourea?
The InChIKey is KBXSPPSIMVPZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-3-4-9-15-13(17)16(2)12-7-5-11(10-14)6-8-12/h5-8H,3-4,9H2,1-2H3,(H,15,17).
What are the key properties of 3-butyl-1-(4-cyanophenyl)-1-methylthiourea?
3-butyl-1-(4-cyanophenyl)-1-methylthiourea has a molecular weight of 247.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(4-cyanophenyl)-1-methylthiourea is sourced from PubChem (CID 116508407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).