1-(4-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea

C16H20N2S2 — CID 2192957

IUPAC1-(4-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCCCCc1ccc(NC(=S)NCc2cccs2)cc1
InChIInChI=1S/C16H20N2S2/c1-2-3-5-13-7-9-14(10-8-13)18-16(19)17-12-15-6-4-11-20-15/h4,6-11H,2-3,5,12H2,1H3,(H2,17,18,19)
InChIKeyZIBRCESPLRHTBI-UHFFFAOYSA-N
MW304.48 g/mol
LogP4.58
Rot. Bonds6

About 1-(4-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea

1-(4-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 2192957) has the molecular formula C16H20N2S2 and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID2192957
Molecular FormulaC16H20N2S2
Molecular Weight304.48 g/mol
Exact Mass304.11
IUPAC Name1-(4-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCCCCc1ccc(NC(=S)NCc2cccs2)cc1
InChIInChI=1S/C16H20N2S2/c1-2-3-5-13-7-9-14(10-8-13)18-16(19)17-12-15-6-4-11-20-15/h4,6-11H,2-3,5,12H2,1H3,(H2,17,18,19)
InChIKeyZIBRCESPLRHTBI-UHFFFAOYSA-N
XLogP4.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea (CID 2192957) is 1-(4-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea is CCCCc1ccc(NC(=S)NCc2cccs2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is ZIBRCESPLRHTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S2/c1-2-3-5-13-7-9-14(10-8-13)18-16(19)17-12-15-6-4-11-20-15/h4,6-11H,2-3,5,12H2,1H3,(H2,17,18,19).
What are the key properties of 1-(4-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(4-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 304.48 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2192957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).