1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea

C15H19N3O2S — CID 6861405

IUPAC1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea
SMILESS=C(N/N=C/c1ccc2c(c1)OCO2)NC1CCCCC1
InChIInChI=1S/C15H19N3O2S/c21-15(17-12-4-2-1-3-5-12)18-16-9-11-6-7-13-14(8-11)20-10-19-13/h6-9,12H,1-5,10H2,(H2,17,18,21)/b16-9+
InChIKeyCLTZTXNVQYXKIO-CXUHLZMHSA-N
MW305.40 g/mol
LogP2.55
Rot. Bonds3

About 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea

1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea (PubChem CID 6861405) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea
PubChem CID6861405
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea
SMILESS=C(N/N=C/c1ccc2c(c1)OCO2)NC1CCCCC1
InChIInChI=1S/C15H19N3O2S/c21-15(17-12-4-2-1-3-5-12)18-16-9-11-6-7-13-14(8-11)20-10-19-13/h6-9,12H,1-5,10H2,(H2,17,18,21)/b16-9+
InChIKeyCLTZTXNVQYXKIO-CXUHLZMHSA-N
XLogP2.55
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.55
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

3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide
CID 732203
1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 717820
1-cyclohexyl-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 5397037
1-cyclohexyl-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 135731239
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide
CID 5076013
(1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98104669
1-cyclohexyl-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 5149342
1-cyclohexyl-3-[(E)-(4-ethylphenyl)methylideneamino]thiourea
CID 42991509
1-cyclohexyl-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]thiourea
CID 4216944
(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 16748618
1-cyclohexyl-3-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 112538633

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea?
The IUPAC name of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea (CID 6861405) is 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea is S=C(N/N=C/c1ccc2c(c1)OCO2)NC1CCCCC1.
What is the InChIKey of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea?
The InChIKey is CLTZTXNVQYXKIO-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H19N3O2S/c21-15(17-12-4-2-1-3-5-12)18-16-9-11-6-7-13-14(8-11)20-10-19-13/h6-9,12H,1-5,10H2,(H2,17,18,21)/b16-9+.
What are the key properties of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea?
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea has a molecular weight of 305.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea is sourced from PubChem (CID 6861405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).