1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea

C12H20N2OS2 — CID 113224031

IUPAC1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea
SMILESCCOCCCNC(=S)NCc1ccc(C)s1
InChIInChI=1S/C12H20N2OS2/c1-3-15-8-4-7-13-12(16)14-9-11-6-5-10(2)17-11/h5-6H,3-4,7-9H2,1-2H3,(H2,13,14,16)
InChIKeyIBWNLHYIETVQBX-UHFFFAOYSA-N
MW272.44 g/mol
LogP2.45
Rot. Bonds7

About 1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea

1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea (PubChem CID 113224031) has the molecular formula C12H20N2OS2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea
PubChem CID113224031
Molecular FormulaC12H20N2OS2
Molecular Weight272.44 g/mol
Exact Mass272.10
IUPAC Name1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea
SMILESCCOCCCNC(=S)NCc1ccc(C)s1
InChIInChI=1S/C12H20N2OS2/c1-3-15-8-4-7-13-12(16)14-9-11-6-5-10(2)17-11/h5-6H,3-4,7-9H2,1-2H3,(H2,13,14,16)
InChIKeyIBWNLHYIETVQBX-UHFFFAOYSA-N
XLogP2.45
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 115579082
1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 103618329
1-(3-ethoxypropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111046016
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea
CID 8618814
1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113218362
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 19333396
1-(3-ethoxypropyl)-3-pentylthiourea
CID 115570291
N-[(5-methylthiophen-2-yl)methyl]-2-pentoxyethanamine
CID 62583214
1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113228028
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]thiourea
CID 113218414
1-(3-ethoxypropyl)-3-(1-phenylpropyl)thiourea
CID 115596881
1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899283

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea (CID 113224031) is 1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea is CCOCCCNC(=S)NCc1ccc(C)s1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea?
The InChIKey is IBWNLHYIETVQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS2/c1-3-15-8-4-7-13-12(16)14-9-11-6-5-10(2)17-11/h5-6H,3-4,7-9H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea?
1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea has a molecular weight of 272.44 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea is sourced from PubChem (CID 113224031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).