[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea

C12H15N3O2S — CID 5414613

IUPAC[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea
SMILESC[C@H](/C=N\NC(N)=S)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H15N3O2S/c1-8(6-14-15-12(13)18)4-9-2-3-10-11(5-9)17-7-16-10/h2-3,5-6,8H,4,7H2,1H3,(H3,13,15,18)/b14-6-/t8-/m0/s1
InChIKeyDUTBEYLPBDOFHJ-LYBSMPDRSA-N
MW265.34 g/mol
LogP1.41
Rot. Bonds4

About [(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea

[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea (PubChem CID 5414613) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is [(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea
PubChem CID5414613
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea
SMILESC[C@H](/C=N\NC(N)=S)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H15N3O2S/c1-8(6-14-15-12(13)18)4-9-2-3-10-11(5-9)17-7-16-10/h2-3,5-6,8H,4,7H2,1H3,(H3,13,15,18)/b14-6-/t8-/m0/s1
InChIKeyDUTBEYLPBDOFHJ-LYBSMPDRSA-N
XLogP1.41
TPSA68.87 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 ≤ 51.41
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

N-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide
CID 840842
N-[(Z)-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-2-cyclohexylacetamide
CID 7303161
N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide
CID 40571645
N-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide
CID 6058784
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
[(Z)-2-(1,3-benzodioxol-5-yl)ethylideneamino]urea
CID 6111938
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine
CID 69401308
6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol
CID 155553936
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea?
The IUPAC name of [(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea (CID 5414613) is [(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea?
The canonical SMILES for [(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea is C[C@H](/C=N\NC(N)=S)Cc1ccc2c(c1)OCO2.
What is the InChIKey of [(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea?
The InChIKey is DUTBEYLPBDOFHJ-LYBSMPDRSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-8(6-14-15-12(13)18)4-9-2-3-10-11(5-9)17-7-16-10/h2-3,5-6,8H,4,7H2,1H3,(H3,13,15,18)/b14-6-/t8-/m0/s1.
What are the key properties of [(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea?
[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea has a molecular weight of 265.34 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea is sourced from PubChem (CID 5414613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).