1-(1,4-dithian-2-ylmethyl)-3-(3-ethoxypropyl)thiourea

C11H22N2OS3 — CID 116510229

IUPAC1-(1,4-dithian-2-ylmethyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCC1CSCCS1
InChIInChI=1S/C11H22N2OS3/c1-2-14-5-3-4-12-11(15)13-8-10-9-16-6-7-17-10/h10H,2-9H2,1H3,(H2,12,13,15)
InChIKeyPQFBMBXTRRJWGH-UHFFFAOYSA-N
MW294.51 g/mol
LogP1.73
Rot. Bonds7

About 1-(1,4-dithian-2-ylmethyl)-3-(3-ethoxypropyl)thiourea

1-(1,4-dithian-2-ylmethyl)-3-(3-ethoxypropyl)thiourea (PubChem CID 116510229) has the molecular formula C11H22N2OS3 and a molecular weight of 294.51 g/mol. Its IUPAC name is 1-(1,4-dithian-2-ylmethyl)-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-(1,4-dithian-2-ylmethyl)-3-(3-ethoxypropyl)thiourea
PubChem CID116510229
Molecular FormulaC11H22N2OS3
Molecular Weight294.51 g/mol
Exact Mass294.09
IUPAC Name1-(1,4-dithian-2-ylmethyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCC1CSCCS1
InChIInChI=1S/C11H22N2OS3/c1-2-14-5-3-4-12-11(15)13-8-10-9-16-6-7-17-10/h10H,2-9H2,1H3,(H2,12,13,15)
InChIKeyPQFBMBXTRRJWGH-UHFFFAOYSA-N
XLogP1.73
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-cyclobutylethyl)-3-(3-ethoxypropyl)thiourea
CID 115687449
1-(3-ethoxypropyl)-3-pentylthiourea
CID 115570291
ethyl 2-(3-ethoxypropylcarbamothioylamino)acetate
CID 116507543
1-(2-ethoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115583597
1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea
CID 115667333
1-(3-ethoxypropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea
CID 115693766
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
1-(3-ethoxypropyl)-3-pentan-2-ylthiourea
CID 115570086
1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea
CID 115573046
N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine
CID 115868552

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-ylmethyl)-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-(1,4-dithian-2-ylmethyl)-3-(3-ethoxypropyl)thiourea (CID 116510229) is 1-(1,4-dithian-2-ylmethyl)-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-(1,4-dithian-2-ylmethyl)-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-(1,4-dithian-2-ylmethyl)-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)NCC1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-ylmethyl)-3-(3-ethoxypropyl)thiourea?
The InChIKey is PQFBMBXTRRJWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS3/c1-2-14-5-3-4-12-11(15)13-8-10-9-16-6-7-17-10/h10H,2-9H2,1H3,(H2,12,13,15).
What are the key properties of 1-(1,4-dithian-2-ylmethyl)-3-(3-ethoxypropyl)thiourea?
1-(1,4-dithian-2-ylmethyl)-3-(3-ethoxypropyl)thiourea has a molecular weight of 294.51 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-ylmethyl)-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 116510229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).