N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide

C14H15N3O2S — CID 54332937

IUPACN-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESCC(=S)c1cccc2c1OCCC(C(=O)N=C(N)N)=C2
InChIInChI=1S/C14H15N3O2S/c1-8(20)11-4-2-3-9-7-10(5-6-19-12(9)11)13(18)17-14(15)16/h2-4,7H,5-6H2,1H3,(H4,15,16,17,18)
InChIKeySZPOFVQZJFSFJN-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.39
Rot. Bonds2

About N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide

N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide (PubChem CID 54332937) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide
PubChem CID54332937
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC NameN-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESCC(=S)c1cccc2c1OCCC(C(=O)N=C(N)N)=C2
InChIInChI=1S/C14H15N3O2S/c1-8(20)11-4-2-3-9-7-10(5-6-19-12(9)11)13(18)17-14(15)16/h2-4,7H,5-6H2,1H3,(H4,15,16,17,18)
InChIKeySZPOFVQZJFSFJN-UHFFFAOYSA-N
XLogP1.39
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18319640
9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide
CID 18319563
methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate
CID 54505187
N-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride
CID 70122142
7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 57041964
methyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate
CID 57143223
ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319514
methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 73437182
ethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319509
[[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate
CID 173271217
1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 82599043
2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide?
The IUPAC name of N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide (CID 54332937) is N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide is CC(=S)c1cccc2c1OCCC(C(=O)N=C(N)N)=C2.
What is the InChIKey of N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide?
The InChIKey is SZPOFVQZJFSFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-8(20)11-4-2-3-9-7-10(5-6-19-12(9)11)13(18)17-14(15)16/h2-4,7H,5-6H2,1H3,(H4,15,16,17,18).
What are the key properties of N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide?
N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide has a molecular weight of 289.36 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 54332937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).