1-ethyl-3-[(4-methylthiophen-3-yl)methyl]thiourea

C9H14N2S2 — CID 116509465

IUPAC1-ethyl-3-[(4-methylthiophen-3-yl)methyl]thiourea
SMILESCCNC(=S)NCc1cscc1C
InChIInChI=1S/C9H14N2S2/c1-3-10-9(12)11-4-8-6-13-5-7(8)2/h5-6H,3-4H2,1-2H3,(H2,10,11,12)
InChIKeyRVYGENCEMYIBBS-UHFFFAOYSA-N
MW214.36 g/mol
LogP2.04
Rot. Bonds3

About 1-ethyl-3-[(4-methylthiophen-3-yl)methyl]thiourea

1-ethyl-3-[(4-methylthiophen-3-yl)methyl]thiourea (PubChem CID 116509465) has the molecular formula C9H14N2S2 and a molecular weight of 214.36 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methylthiophen-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(4-methylthiophen-3-yl)methyl]thiourea
PubChem CID116509465
Molecular FormulaC9H14N2S2
Molecular Weight214.36 g/mol
Exact Mass214.06
IUPAC Name1-ethyl-3-[(4-methylthiophen-3-yl)methyl]thiourea
SMILESCCNC(=S)NCc1cscc1C
InChIInChI=1S/C9H14N2S2/c1-3-10-9(12)11-4-8-6-13-5-7(8)2/h5-6H,3-4H2,1-2H3,(H2,10,11,12)
InChIKeyRVYGENCEMYIBBS-UHFFFAOYSA-N
XLogP2.04
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 52.04
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-ethyl-3-[(4-methylthiophen-3-yl)methyl]thiourea?
The IUPAC name of 1-ethyl-3-[(4-methylthiophen-3-yl)methyl]thiourea (CID 116509465) is 1-ethyl-3-[(4-methylthiophen-3-yl)methyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[(4-methylthiophen-3-yl)methyl]thiourea?
The canonical SMILES for 1-ethyl-3-[(4-methylthiophen-3-yl)methyl]thiourea is CCNC(=S)NCc1cscc1C.
What is the InChIKey of 1-ethyl-3-[(4-methylthiophen-3-yl)methyl]thiourea?
The InChIKey is RVYGENCEMYIBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S2/c1-3-10-9(12)11-4-8-6-13-5-7(8)2/h5-6H,3-4H2,1-2H3,(H2,10,11,12).
What are the key properties of 1-ethyl-3-[(4-methylthiophen-3-yl)methyl]thiourea?
1-ethyl-3-[(4-methylthiophen-3-yl)methyl]thiourea has a molecular weight of 214.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methylthiophen-3-yl)methyl]thiourea is sourced from PubChem (CID 116509465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).