4-methyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide

C12H13N3O2S — CID 22752621

IUPAC4-methyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide
SMILESCC1Oc2ccccc2N2C(=S)N(C(N)=O)CC12
InChIInChI=1S/C12H13N3O2S/c1-7-9-6-14(11(13)16)12(18)15(9)8-4-2-3-5-10(8)17-7/h2-5,7,9H,6H2,1H3,(H2,13,16)
InChIKeyQQAYMBUWQKRZFF-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.32
Rot. Bonds

About 4-methyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide

4-methyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide (PubChem CID 22752621) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-methyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-methyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide
PubChem CID22752621
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-methyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide
SMILESCC1Oc2ccccc2N2C(=S)N(C(N)=O)CC12
InChIInChI=1S/C12H13N3O2S/c1-7-9-6-14(11(13)16)12(18)15(9)8-4-2-3-5-10(8)17-7/h2-5,7,9H,6H2,1H3,(H2,13,16)
InChIKeyQQAYMBUWQKRZFF-UHFFFAOYSA-N
XLogP1.32
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-8-methylsulfonyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide
CID 54486340
(2R)-4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30080218
2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880552
2-methyl-2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide
CID 22752724
N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 75424854
3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 166201745
3-methyl-3,4-dihydro-2H-quinoxaline-1-carboxamide;dihydrochloride
CID 173103301
N-[4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropanecarboxamide
CID 95320807
4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 61252660
(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-piperidin-4-ylmethanone
CID 82274959
(2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 129365095
2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide
CID 22752381

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide?
The IUPAC name of 4-methyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide (CID 22752621) is 4-methyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide.
What is the SMILES notation for 4-methyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide?
The canonical SMILES for 4-methyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide is CC1Oc2ccccc2N2C(=S)N(C(N)=O)CC12.
What is the InChIKey of 4-methyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide?
The InChIKey is QQAYMBUWQKRZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-7-9-6-14(11(13)16)12(18)15(9)8-4-2-3-5-10(8)17-7/h2-5,7,9H,6H2,1H3,(H2,13,16).
What are the key properties of 4-methyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide?
4-methyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide has a molecular weight of 263.32 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide is sourced from PubChem (CID 22752621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).