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

C12H24N2OS2 — CID 115693766

IUPAC1-(3-ethoxypropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea
SMILESCCOCCCNC(=S)NCC1(C)CCCS1
InChIInChI=1S/C12H24N2OS2/c1-3-15-8-5-7-13-11(16)14-10-12(2)6-4-9-17-12/h3-10H2,1-2H3,(H2,13,14,16)
InChIKeyXJSHYLAONGHNBI-UHFFFAOYSA-N
MW276.47 g/mol
LogP2.16
Rot. Bonds7

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

1-(3-ethoxypropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea (PubChem CID 115693766) has the molecular formula C12H24N2OS2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea
PubChem CID115693766
Molecular FormulaC12H24N2OS2
Molecular Weight276.47 g/mol
Exact Mass276.13
IUPAC Name1-(3-ethoxypropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea
SMILESCCOCCCNC(=S)NCC1(C)CCCS1
InChIInChI=1S/C12H24N2OS2/c1-3-15-8-5-7-13-11(16)14-10-12(2)6-4-9-17-12/h3-10H2,1-2H3,(H2,13,14,16)
InChIKeyXJSHYLAONGHNBI-UHFFFAOYSA-N
XLogP2.16
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 52.16
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-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea
CID 116509453
1-(2-methylpropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea
CID 115693770
1-(3-ethoxypropyl)-3-pentylthiourea
CID 115570291
1-(2-cyclobutylethyl)-3-(3-ethoxypropyl)thiourea
CID 115687449
3-(2-methoxyethoxy)-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 103409591
1-(3-methoxypropyl)-3-[(1-methylcyclopropyl)methyl]thiourea
CID 103723918
1-(2-ethoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115583597
1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea
CID 115667333
1-(1,4-dithian-2-ylmethyl)-3-(3-ethoxypropyl)thiourea
CID 116510229
1-tert-butyl-3-(3-ethoxypropyl)thiourea
CID 43384731
2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate
CID 116509852
1-(3-ethoxypropyl)-3-[2-[ethyl(methyl)amino]ethyl]thiourea
CID 115595164

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea (CID 115693766) is 1-(3-ethoxypropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea is CCOCCCNC(=S)NCC1(C)CCCS1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea?
The InChIKey is XJSHYLAONGHNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS2/c1-3-15-8-5-7-13-11(16)14-10-12(2)6-4-9-17-12/h3-10H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(3-ethoxypropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea?
1-(3-ethoxypropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea has a molecular weight of 276.47 g/mol, XLogP of 2.16, 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-[(2-methylthiolan-2-yl)methyl]thiourea is sourced from PubChem (CID 115693766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).