1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea

C19H25N3O2S — CID 23375799

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=S)NCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C19H25N3O2S/c1-18(2)13-6-7-19(18,3)16(9-13)21-22-17(25)20-10-12-4-5-14-15(8-12)24-11-23-14/h4-5,8,13H,6-7,9-11H2,1-3H3,(H2,20,22,25)/b21-16+/t13-,19-/m1/s1
InChIKeyBDJFRNKWOVYDAY-YFJKJPLSSA-N
MW359.50 g/mol
LogP3.58
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea (PubChem CID 23375799) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
PubChem CID23375799
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=S)NCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C19H25N3O2S/c1-18(2)13-6-7-19(18,3)16(9-13)21-22-17(25)20-10-12-4-5-14-15(8-12)24-11-23-14/h4-5,8,13H,6-7,9-11H2,1-3H3,(H2,20,22,25)/b21-16+/t13-,19-/m1/s1
InChIKeyBDJFRNKWOVYDAY-YFJKJPLSSA-N
XLogP3.58
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.58
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

1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea
CID 9213046
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-8-tricyclo[5.2.1.02,6]decanylideneamino]thiourea
CID 18397667
N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 43222587
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea
CID 9213380
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea
CID 8655274
(1S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 7393392
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
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-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8669471
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea
CID 8618814

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea (CID 23375799) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea is CC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=S)NCc1ccc3c(c1)OCO3)C2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
The InChIKey is BDJFRNKWOVYDAY-YFJKJPLSSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-18(2)13-6-7-19(18,3)16(9-13)21-22-17(25)20-10-12-4-5-14-15(8-12)24-11-23-14/h4-5,8,13H,6-7,9-11H2,1-3H3,(H2,20,22,25)/b21-16+/t13-,19-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea has a molecular weight of 359.50 g/mol, XLogP of 3.58, 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)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea is sourced from PubChem (CID 23375799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).