1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-8-tricyclo[5.2.1.02,6]decanylideneamino]thiourea

C19H23N3O2S — CID 18397667

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-8-tricyclo[5.2.1.02,6]decanylideneamino]thiourea
SMILESS=C(NCc1ccc2c(c1)OCO2)N/N=C1\CC2CC1C1CCCC21
InChIInChI=1S/C19H23N3O2S/c25-19(20-9-11-4-5-17-18(6-11)24-10-23-17)22-21-16-8-12-7-15(16)14-3-1-2-13(12)14/h4-6,12-15H,1-3,7-10H2,(H2,20,22,25)/b21-16+
InChIKeyAOCOYSMUPRXTNV-LTGZKZEYSA-N
MW357.48 g/mol
LogP3.19
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-8-tricyclo[5.2.1.02,6]decanylideneamino]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-8-tricyclo[5.2.1.02,6]decanylideneamino]thiourea (PubChem CID 18397667) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-8-tricyclo[5.2.1.02,6]decanylideneamino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-8-tricyclo[5.2.1.02,6]decanylideneamino]thiourea
PubChem CID18397667
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-8-tricyclo[5.2.1.02,6]decanylideneamino]thiourea
SMILESS=C(NCc1ccc2c(c1)OCO2)N/N=C1\CC2CC1C1CCCC21
InChIInChI=1S/C19H23N3O2S/c25-19(20-9-11-4-5-17-18(6-11)24-10-23-17)22-21-16-8-12-7-15(16)14-3-1-2-13(12)14/h4-6,12-15H,1-3,7-10H2,(H2,20,22,25)/b21-16+
InChIKeyAOCOYSMUPRXTNV-LTGZKZEYSA-N
XLogP3.19
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.19
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-(8-tricyclo[5.2.1.02,6]decanylideneamino)-1,3-benzodioxole-5-carboxamide
CID 71903308
1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea
CID 9213046
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-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea
CID 8655274
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea
CID 9213380
(4aS,8aS)-N-(1,3-benzodioxol-5-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724710
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
CID 124741256
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea
CID 8786429

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-8-tricyclo[5.2.1.02,6]decanylideneamino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-8-tricyclo[5.2.1.02,6]decanylideneamino]thiourea (CID 18397667) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-8-tricyclo[5.2.1.02,6]decanylideneamino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-8-tricyclo[5.2.1.02,6]decanylideneamino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-8-tricyclo[5.2.1.02,6]decanylideneamino]thiourea is S=C(NCc1ccc2c(c1)OCO2)N/N=C1\CC2CC1C1CCCC21.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-8-tricyclo[5.2.1.02,6]decanylideneamino]thiourea?
The InChIKey is AOCOYSMUPRXTNV-LTGZKZEYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c25-19(20-9-11-4-5-17-18(6-11)24-10-23-17)22-21-16-8-12-7-15(16)14-3-1-2-13(12)14/h4-6,12-15H,1-3,7-10H2,(H2,20,22,25)/b21-16+.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-8-tricyclo[5.2.1.02,6]decanylideneamino]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-8-tricyclo[5.2.1.02,6]decanylideneamino]thiourea has a molecular weight of 357.48 g/mol, XLogP of 3.19, 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-[(E)-8-tricyclo[5.2.1.02,6]decanylideneamino]thiourea is sourced from PubChem (CID 18397667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).