1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2-methylprop-2-enyl)thiourea

C13H15N3O2S — CID 5350052

IUPAC1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N3O2S/c1-9(2)6-14-13(19)16-15-7-10-3-4-11-12(5-10)18-8-17-11/h3-5,7H,1,6,8H2,2H3,(H2,14,16,19)/b15-7-
InChIKeySFDHQCVWUHYINF-CHHVJCJISA-N
MW277.35 g/mol
LogP1.79
Rot. Bonds4

About 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2-methylprop-2-enyl)thiourea

1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2-methylprop-2-enyl)thiourea (PubChem CID 5350052) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2-methylprop-2-enyl)thiourea
PubChem CID5350052
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N3O2S/c1-9(2)6-14-13(19)16-15-7-10-3-4-11-12(5-10)18-8-17-11/h3-5,7H,1,6,8H2,2H3,(H2,14,16,19)/b15-7-
InChIKeySFDHQCVWUHYINF-CHHVJCJISA-N
XLogP1.79
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

N1-bicyclo[2.2.1]hept-2-yl-2-(1,3-benzodioxol-5-ylmethylidene)hydrazine-1-carbothioamide
CID 9583316
N1-(3-methoxypropyl)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazine-1-carbothioamide
CID 9583362
3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2H-1,2,4-triazin-5-one
CID 135454365
Hydrazinecarbothioamide, 2-(1,3-benzodioxol-5-ylmethylene)-
CID 5397312
1-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-3-(2-methoxyethyl)thiourea
CID 9610154
1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-methylthiourea
CID 9644929
1-(3,4-Dimethoxybenzylidene)-4-(4-methoxybenzyl)thiosemicarbazide
CID 6882075
N-(1,3-Benzodioxol-5-ylmethyl)hydrazinecarbothioamide
CID 1810732
1,3-Bis(1,3-benzodioxol-5-ylmethylideneamino)thiourea
CID 3596451
1-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-methylthiourea
CID 9670180
4-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-one
CID 137631566
methyl N-(1,3-benzodioxol-5-ylmethylidene)aminomethanehydrazonothioate
CID 9583037

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2-methylprop-2-enyl)thiourea (CID 5350052) is 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)N/N=C\c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is SFDHQCVWUHYINF-CHHVJCJISA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-9(2)6-14-13(19)16-15-7-10-3-4-11-12(5-10)18-8-17-11/h3-5,7H,1,6,8H2,2H3,(H2,14,16,19)/b15-7-.
What are the key properties of 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2-methylprop-2-enyl)thiourea?
1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 277.35 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 5350052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).