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

C16H15N3O3S — CID 22299438

IUPAC1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)sulfanylurea
SMILESCc1cccc(SNC(=O)N/N=C/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H15N3O3S/c1-11-3-2-4-13(7-11)23-19-16(20)18-17-9-12-5-6-14-15(8-12)22-10-21-14/h2-9H,10H2,1H3,(H2,18,19,20)/b17-9+
InChIKeyQSJBVVLHZQNZDU-RQZCQDPDSA-N
MW329.38 g/mol
LogP3.06
Rot. Bonds4

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

1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)sulfanylurea (PubChem CID 22299438) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)sulfanylurea.

Molecular Properties

Compound Name1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)sulfanylurea
PubChem CID22299438
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)sulfanylurea
SMILESCc1cccc(SNC(=O)N/N=C/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H15N3O3S/c1-11-3-2-4-13(7-11)23-19-16(20)18-17-9-12-5-6-14-15(8-12)22-10-21-14/h2-9H,10H2,1H3,(H2,18,19,20)/b17-9+
InChIKeyQSJBVVLHZQNZDU-RQZCQDPDSA-N
XLogP3.06
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 4096531
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide
CID 3110495
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818839
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 5396407
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 5410750
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide
CID 3442120
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(3-methylphenoxy)acetamide
CID 6910954
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 6898858
N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide
CID 3937826
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5457244

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)sulfanylurea?
The IUPAC name of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)sulfanylurea (CID 22299438) is 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)sulfanylurea.
What is the SMILES notation for 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)sulfanylurea?
The canonical SMILES for 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)sulfanylurea is Cc1cccc(SNC(=O)N/N=C/c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)sulfanylurea?
The InChIKey is QSJBVVLHZQNZDU-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-11-3-2-4-13(7-11)23-19-16(20)18-17-9-12-5-6-14-15(8-12)22-10-21-14/h2-9H,10H2,1H3,(H2,18,19,20)/b17-9+.
What are the key properties of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)sulfanylurea?
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)sulfanylurea has a molecular weight of 329.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)sulfanylurea is sourced from PubChem (CID 22299438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).