1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea

C16H21N3O2S — CID 9213046

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea
SMILESS=C(NCc1ccc2c(c1)OCO2)NN=C1CCCCCC1
InChIInChI=1S/C16H21N3O2S/c22-16(19-18-13-5-3-1-2-4-6-13)17-10-12-7-8-14-15(9-12)21-11-20-14/h7-9H,1-6,10-11H2,(H2,17,19,22)
InChIKeyIIENSWLTSGJCKZ-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.09
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea (PubChem CID 9213046) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea
PubChem CID9213046
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea
SMILESS=C(NCc1ccc2c(c1)OCO2)NN=C1CCCCCC1
InChIInChI=1S/C16H21N3O2S/c22-16(19-18-13-5-3-1-2-4-6-13)17-10-12-7-8-14-15(9-12)21-11-20-14/h7-9H,1-6,10-11H2,(H2,17,19,22)
InChIKeyIIENSWLTSGJCKZ-UHFFFAOYSA-N
XLogP3.09
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.09
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-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-8-tricyclo[5.2.1.02,6]decanylideneamino]thiourea
CID 18397667
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
CID 23375799
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-fluorophenyl)methylideneamino]thiourea
CID 9213336
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea
CID 9213380
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 135577103
2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid
CID 2812905
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135577065
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 5159776
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8669471

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea (CID 9213046) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea is S=C(NCc1ccc2c(c1)OCO2)NN=C1CCCCCC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea?
The InChIKey is IIENSWLTSGJCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c22-16(19-18-13-5-3-1-2-4-6-13)17-10-12-7-8-14-15(9-12)21-11-20-14/h7-9H,1-6,10-11H2,(H2,17,19,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea has a molecular weight of 319.43 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea is sourced from PubChem (CID 9213046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).