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

C12H20N2OS2 — CID 113254036

IUPAC1-[(3-ethylthiophen-2-yl)methyl]-3-(1-methoxypropan-2-yl)thiourea
SMILESCCc1ccsc1CNC(=S)NC(C)COC
InChIInChI=1S/C12H20N2OS2/c1-4-10-5-6-17-11(10)7-13-12(16)14-9(2)8-15-3/h5-6,9H,4,7-8H2,1-3H3,(H2,13,14,16)
InChIKeyZGXYQHXSSOXBPS-UHFFFAOYSA-N
MW272.44 g/mol
LogP2.31
Rot. Bonds6

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

1-[(3-ethylthiophen-2-yl)methyl]-3-(1-methoxypropan-2-yl)thiourea (PubChem CID 113254036) has the molecular formula C12H20N2OS2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-[(3-ethylthiophen-2-yl)methyl]-3-(1-methoxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-[(3-ethylthiophen-2-yl)methyl]-3-(1-methoxypropan-2-yl)thiourea
PubChem CID113254036
Molecular FormulaC12H20N2OS2
Molecular Weight272.44 g/mol
Exact Mass272.10
IUPAC Name1-[(3-ethylthiophen-2-yl)methyl]-3-(1-methoxypropan-2-yl)thiourea
SMILESCCc1ccsc1CNC(=S)NC(C)COC
InChIInChI=1S/C12H20N2OS2/c1-4-10-5-6-17-11(10)7-13-12(16)14-9(2)8-15-3/h5-6,9H,4,7-8H2,1-3H3,(H2,13,14,16)
InChIKeyZGXYQHXSSOXBPS-UHFFFAOYSA-N
XLogP2.31
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1-methoxypropan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]thiourea
CID 115579102
propan-2-yl N-[(3-ethylthiophen-2-yl)methyl]carbamate
CID 116656798
1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea
CID 115570468
1-(1-methoxypropan-2-yl)-3-(pyridin-4-ylmethyl)thiourea
CID 115570382
1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea
CID 115570381
1-(1-methoxypropan-2-yl)-3-[2-(1,3-thiazol-2-yl)ethyl]thiourea
CID 49314742
1-(1-methoxypropan-2-yl)-3-(1-thiophen-2-ylethyl)thiourea
CID 115570731
5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid
CID 82848106
1-ethyl-3-[(3-ethylthiophen-2-yl)methyl]urea
CID 115686537
1-(1-methoxypropan-2-yl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 115583338
methyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate
CID 115577228
1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea
CID 115576678

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethylthiophen-2-yl)methyl]-3-(1-methoxypropan-2-yl)thiourea?
The IUPAC name of 1-[(3-ethylthiophen-2-yl)methyl]-3-(1-methoxypropan-2-yl)thiourea (CID 113254036) is 1-[(3-ethylthiophen-2-yl)methyl]-3-(1-methoxypropan-2-yl)thiourea.
What is the SMILES notation for 1-[(3-ethylthiophen-2-yl)methyl]-3-(1-methoxypropan-2-yl)thiourea?
The canonical SMILES for 1-[(3-ethylthiophen-2-yl)methyl]-3-(1-methoxypropan-2-yl)thiourea is CCc1ccsc1CNC(=S)NC(C)COC.
What is the InChIKey of 1-[(3-ethylthiophen-2-yl)methyl]-3-(1-methoxypropan-2-yl)thiourea?
The InChIKey is ZGXYQHXSSOXBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS2/c1-4-10-5-6-17-11(10)7-13-12(16)14-9(2)8-15-3/h5-6,9H,4,7-8H2,1-3H3,(H2,13,14,16).
What are the key properties of 1-[(3-ethylthiophen-2-yl)methyl]-3-(1-methoxypropan-2-yl)thiourea?
1-[(3-ethylthiophen-2-yl)methyl]-3-(1-methoxypropan-2-yl)thiourea has a molecular weight of 272.44 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethylthiophen-2-yl)methyl]-3-(1-methoxypropan-2-yl)thiourea is sourced from PubChem (CID 113254036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).