1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea

C12H20N2OS2 — CID 103618329

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCCc1ccc(CNC(=S)NCCCOC)s1
InChIInChI=1S/C12H20N2OS2/c1-3-10-5-6-11(17-10)9-14-12(16)13-7-4-8-15-2/h5-6H,3-4,7-9H2,1-2H3,(H2,13,14,16)
InChIKeyILSPPECRTAGZKD-UHFFFAOYSA-N
MW272.44 g/mol
LogP2.31
Rot. Bonds7

About 1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea

1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea (PubChem CID 103618329) has the molecular formula C12H20N2OS2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea
PubChem CID103618329
Molecular FormulaC12H20N2OS2
Molecular Weight272.44 g/mol
Exact Mass272.10
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCCc1ccc(CNC(=S)NCCCOC)s1
InChIInChI=1S/C12H20N2OS2/c1-3-10-5-6-11(17-10)9-14-12(16)13-7-4-8-15-2/h5-6H,3-4,7-9H2,1-2H3,(H2,13,14,16)
InChIKeyILSPPECRTAGZKD-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea
CID 113224031
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 115579082
1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)urea
CID 47216290
1-benzyl-3-(3-methoxypropyl)thiourea
CID 19649292
1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea
CID 115587874
1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111238792
1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 115886828
1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea
CID 103723905
1-[(5-bromothiophen-2-yl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975673
1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575039
1-(2-butoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115595506
1-(2-ethoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115583597

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea (CID 103618329) is 1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea is CCc1ccc(CNC(=S)NCCCOC)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea?
The InChIKey is ILSPPECRTAGZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS2/c1-3-10-5-6-11(17-10)9-14-12(16)13-7-4-8-15-2/h5-6H,3-4,7-9H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea?
1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 272.44 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 103618329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).