1-[(E)-3-(1,3-benzodioxol-5-yl)propylideneamino]-3-methylthiourea

C12H15N3O2S — CID 10378187

IUPAC1-[(E)-3-(1,3-benzodioxol-5-yl)propylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/CCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H15N3O2S/c1-13-12(18)15-14-6-2-3-9-4-5-10-11(7-9)17-8-16-10/h4-7H,2-3,8H2,1H3,(H2,13,15,18)/b14-6+
InChIKeyDTFZPXCOLHDIBZ-MKMNVTDBSA-N
MW265.34 g/mol
LogP1.43
Rot. Bonds4

About 1-[(E)-3-(1,3-benzodioxol-5-yl)propylideneamino]-3-methylthiourea

1-[(E)-3-(1,3-benzodioxol-5-yl)propylideneamino]-3-methylthiourea (PubChem CID 10378187) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 1-[(E)-3-(1,3-benzodioxol-5-yl)propylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-3-(1,3-benzodioxol-5-yl)propylideneamino]-3-methylthiourea
PubChem CID10378187
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name1-[(E)-3-(1,3-benzodioxol-5-yl)propylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/CCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H15N3O2S/c1-13-12(18)15-14-6-2-3-9-4-5-10-11(7-9)17-8-16-10/h4-7H,2-3,8H2,1H3,(H2,13,15,18)/b14-6+
InChIKeyDTFZPXCOLHDIBZ-MKMNVTDBSA-N
XLogP1.43
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-2-(1,3-benzodioxol-5-yl)ethylideneamino]urea
CID 6111938
2-[2-(1,3-benzodioxol-5-yl)ethyl]guanidine;hydrochloride
CID 141469452
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
CID 2193473
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-fluorophenyl)methylideneamino]thiourea
CID 9213336
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 135577103
methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate
CID 141036089
[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea
CID 5414613
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
CID 3666448
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea
CID 9213315
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925978
(E)-5-(1,3-benzodioxol-5-yl)pent-2-enal
CID 10932576
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-fluoro-2-methylphenyl)methyl]thiourea
CID 23940152

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(1,3-benzodioxol-5-yl)propylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-3-(1,3-benzodioxol-5-yl)propylideneamino]-3-methylthiourea (CID 10378187) is 1-[(E)-3-(1,3-benzodioxol-5-yl)propylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-3-(1,3-benzodioxol-5-yl)propylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-3-(1,3-benzodioxol-5-yl)propylideneamino]-3-methylthiourea is CNC(=S)N/N=C/CCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(E)-3-(1,3-benzodioxol-5-yl)propylideneamino]-3-methylthiourea?
The InChIKey is DTFZPXCOLHDIBZ-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-13-12(18)15-14-6-2-3-9-4-5-10-11(7-9)17-8-16-10/h4-7H,2-3,8H2,1H3,(H2,13,15,18)/b14-6+.
What are the key properties of 1-[(E)-3-(1,3-benzodioxol-5-yl)propylideneamino]-3-methylthiourea?
1-[(E)-3-(1,3-benzodioxol-5-yl)propylideneamino]-3-methylthiourea has a molecular weight of 265.34 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(1,3-benzodioxol-5-yl)propylideneamino]-3-methylthiourea is sourced from PubChem (CID 10378187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).