1-(1,3-benzodioxol-5-ylmethylideneamino)-1-(2-cyanoethyl)-3-(3-methoxyphenyl)thiourea

C19H18N4O3S — CID 2807331

IUPAC1-(1,3-benzodioxol-5-ylmethylideneamino)-1-(2-cyanoethyl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N(CCC#N)N=Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H18N4O3S/c1-24-16-5-2-4-15(11-16)22-19(27)23(9-3-8-20)21-12-14-6-7-17-18(10-14)26-13-25-17/h2,4-7,10-12H,3,9,13H2,1H3,(H,22,27)
InChIKeyGWGRZEHACGTAFE-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.37
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethylideneamino)-1-(2-cyanoethyl)-3-(3-methoxyphenyl)thiourea

1-(1,3-benzodioxol-5-ylmethylideneamino)-1-(2-cyanoethyl)-3-(3-methoxyphenyl)thiourea (PubChem CID 2807331) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethylideneamino)-1-(2-cyanoethyl)-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethylideneamino)-1-(2-cyanoethyl)-3-(3-methoxyphenyl)thiourea
PubChem CID2807331
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethylideneamino)-1-(2-cyanoethyl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N(CCC#N)N=Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H18N4O3S/c1-24-16-5-2-4-15(11-16)22-19(27)23(9-3-8-20)21-12-14-6-7-17-18(10-14)26-13-25-17/h2,4-7,10-12H,3,9,13H2,1H3,(H,22,27)
InChIKeyGWGRZEHACGTAFE-UHFFFAOYSA-N
XLogP3.37
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3645844
3-N-(1,3-benzodioxol-5-yl)-1-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057628
1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286241
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide
CID 108998752
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-methoxybenzamide
CID 55804746
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(3-methoxyphenyl)urea
CID 51328316
1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea
CID 8615750
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126268156
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126163933
N-(1,3-benzodioxol-5-yl)-5-(3-methoxyanilino)pyridine-3-carboxamide
CID 109245269
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286178

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethylideneamino)-1-(2-cyanoethyl)-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethylideneamino)-1-(2-cyanoethyl)-3-(3-methoxyphenyl)thiourea (CID 2807331) is 1-(1,3-benzodioxol-5-ylmethylideneamino)-1-(2-cyanoethyl)-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethylideneamino)-1-(2-cyanoethyl)-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethylideneamino)-1-(2-cyanoethyl)-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)N(CCC#N)N=Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethylideneamino)-1-(2-cyanoethyl)-3-(3-methoxyphenyl)thiourea?
The InChIKey is GWGRZEHACGTAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-24-16-5-2-4-15(11-16)22-19(27)23(9-3-8-20)21-12-14-6-7-17-18(10-14)26-13-25-17/h2,4-7,10-12H,3,9,13H2,1H3,(H,22,27).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethylideneamino)-1-(2-cyanoethyl)-3-(3-methoxyphenyl)thiourea?
1-(1,3-benzodioxol-5-ylmethylideneamino)-1-(2-cyanoethyl)-3-(3-methoxyphenyl)thiourea has a molecular weight of 382.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethylideneamino)-1-(2-cyanoethyl)-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 2807331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).