(1,3-benzodioxole-5-carbonylamino)thiourea

C9H9N3O3S — CID 12654315

IUPAC(1,3-benzodioxole-5-carbonylamino)thiourea
SMILESNC(=S)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H9N3O3S/c10-9(16)12-11-8(13)5-1-2-6-7(3-5)15-4-14-6/h1-3H,4H2,(H,11,13)(H3,10,12,16)
InChIKeyJTLSOJPZTHUXRT-UHFFFAOYSA-N
MW239.26 g/mol
LogP-0.11
Rot. Bonds1

About (1,3-benzodioxole-5-carbonylamino)thiourea

(1,3-benzodioxole-5-carbonylamino)thiourea (PubChem CID 12654315) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is (1,3-benzodioxole-5-carbonylamino)thiourea.

Molecular Properties

Compound Name(1,3-benzodioxole-5-carbonylamino)thiourea
PubChem CID12654315
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name(1,3-benzodioxole-5-carbonylamino)thiourea
SMILESNC(=S)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H9N3O3S/c10-9(16)12-11-8(13)5-1-2-6-7(3-5)15-4-14-6/h1-3H,4H2,(H,11,13)(H3,10,12,16)
InChIKeyJTLSOJPZTHUXRT-UHFFFAOYSA-N
XLogP-0.11
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea
CID 4507102
(1,3-dihydro-2-benzofuran-5-carbonylamino)thiourea
CID 65216975
4-amino-N'-[1-(1,3-benzodioxol-5-yl)ethenyl]benzohydrazide
CID 2642178
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,4-dimethylphenyl)thiourea
CID 7941624
1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea
CID 5169970
5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide
CID 9084706
N-(3-amino-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
CID 82083552
N'-[4-(difluoromethoxy)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 43002109
4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide
CID 82083843
N'-(1,3-benzodioxole-5-carbonyl)pyrazine-2-carbohydrazide
CID 17388270
N'-(2-chloro-4,5-difluorobenzoyl)-1,3-benzodioxole-5-carbohydrazide
CID 8890859

Frequently Asked Questions

What is the IUPAC name of (1,3-benzodioxole-5-carbonylamino)thiourea?
The IUPAC name of (1,3-benzodioxole-5-carbonylamino)thiourea (CID 12654315) is (1,3-benzodioxole-5-carbonylamino)thiourea.
What is the SMILES notation for (1,3-benzodioxole-5-carbonylamino)thiourea?
The canonical SMILES for (1,3-benzodioxole-5-carbonylamino)thiourea is NC(=S)NNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (1,3-benzodioxole-5-carbonylamino)thiourea?
The InChIKey is JTLSOJPZTHUXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c10-9(16)12-11-8(13)5-1-2-6-7(3-5)15-4-14-6/h1-3H,4H2,(H,11,13)(H3,10,12,16).
What are the key properties of (1,3-benzodioxole-5-carbonylamino)thiourea?
(1,3-benzodioxole-5-carbonylamino)thiourea has a molecular weight of 239.26 g/mol, XLogP of -0.11, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-benzodioxole-5-carbonylamino)thiourea is sourced from PubChem (CID 12654315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).