2-[N-(aminomethylidene)-N'-propan-2-ylcarbamimidoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxamide

C18H20N4O2S — CID 143872996

IUPAC2-[N-(aminomethylidene)-N'-propan-2-ylcarbamimidoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxamide
SMILESCC(C)/N=C(\N=C\N)c1cc2c(s1)-c1cc(C(N)=O)ccc1OCC2
InChIInChI=1S/C18H20N4O2S/c1-10(2)22-18(21-9-19)15-8-11-5-6-24-14-4-3-12(17(20)23)7-13(14)16(11)25-15/h3-4,7-10H,5-6H2,1-2H3,(H2,20,23)(H2,19,21,22)
InChIKeyJTLHQWODEAQMEB-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.59
Rot. Bonds3

About 2-[N-(aminomethylidene)-N'-propan-2-ylcarbamimidoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxamide

2-[N-(aminomethylidene)-N'-propan-2-ylcarbamimidoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxamide (PubChem CID 143872996) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[N-(aminomethylidene)-N'-propan-2-ylcarbamimidoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxamide.

Molecular Properties

Compound Name2-[N-(aminomethylidene)-N'-propan-2-ylcarbamimidoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxamide
PubChem CID143872996
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2-[N-(aminomethylidene)-N'-propan-2-ylcarbamimidoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxamide
SMILESCC(C)/N=C(\N=C\N)c1cc2c(s1)-c1cc(C(N)=O)ccc1OCC2
InChIInChI=1S/C18H20N4O2S/c1-10(2)22-18(21-9-19)15-8-11-5-6-24-14-4-3-12(17(20)23)7-13(14)16(11)25-15/h3-4,7-10H,5-6H2,1-2H3,(H2,20,23)(H2,19,21,22)
InChIKeyJTLHQWODEAQMEB-UHFFFAOYSA-N
XLogP2.59
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 66869372
4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
CID 90691180
N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 70961587
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
2,3-dihydro-1-benzofuran-5-yl-(5-methylthiophen-2-yl)methanone
CID 43462923
2-[2-(1-fluoro-3-methylbutan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
CID 70962009
2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide
CID 118096760
N-cyclohexyl-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 71717423
8-bromo-N-[2-chloro-5-[(4S)-4-hydroxypentanoyl]phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 58204245
2-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylbutan-1-one
CID 116592719
2-N-[2-chloro-4-(methylcarbamoyl)phenyl]-2-N,8-N-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide
CID 56683543
3-amino-1-(2,3-dihydro-1-benzofuran-6-yl)butan-1-one
CID 130744389

Frequently Asked Questions

What is the IUPAC name of 2-[N-(aminomethylidene)-N'-propan-2-ylcarbamimidoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxamide?
The IUPAC name of 2-[N-(aminomethylidene)-N'-propan-2-ylcarbamimidoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxamide (CID 143872996) is 2-[N-(aminomethylidene)-N'-propan-2-ylcarbamimidoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxamide.
What is the SMILES notation for 2-[N-(aminomethylidene)-N'-propan-2-ylcarbamimidoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxamide?
The canonical SMILES for 2-[N-(aminomethylidene)-N'-propan-2-ylcarbamimidoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxamide is CC(C)/N=C(\N=C\N)c1cc2c(s1)-c1cc(C(N)=O)ccc1OCC2.
What is the InChIKey of 2-[N-(aminomethylidene)-N'-propan-2-ylcarbamimidoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxamide?
The InChIKey is JTLHQWODEAQMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-10(2)22-18(21-9-19)15-8-11-5-6-24-14-4-3-12(17(20)23)7-13(14)16(11)25-15/h3-4,7-10H,5-6H2,1-2H3,(H2,20,23)(H2,19,21,22).
What are the key properties of 2-[N-(aminomethylidene)-N'-propan-2-ylcarbamimidoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxamide?
2-[N-(aminomethylidene)-N'-propan-2-ylcarbamimidoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxamide has a molecular weight of 356.45 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(aminomethylidene)-N'-propan-2-ylcarbamimidoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxamide is sourced from PubChem (CID 143872996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).