N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide

C17H17N3O2S2 — CID 17100650

IUPACN-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)Nc1sc(C)c(C)c1C#N
InChIInChI=1S/C17H17N3O2S2/c1-9-6-5-7-12(14(9)22-4)15(21)19-17(23)20-16-13(8-18)10(2)11(3)24-16/h5-7H,1-4H3,(H2,19,20,21,23)
InChIKeyBXKAVPHHUFBIBA-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.68
Rot. Bonds3

About N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide

N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 17100650) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
PubChem CID17100650
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC NameN-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)Nc1sc(C)c(C)c1C#N
InChIInChI=1S/C17H17N3O2S2/c1-9-6-5-7-12(14(9)22-4)15(21)19-17(23)20-16-13(8-18)10(2)11(3)24-16/h5-7H,1-4H3,(H2,19,20,21,23)
InChIKeyBXKAVPHHUFBIBA-UHFFFAOYSA-N
XLogP3.68
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide
CID 899430
ethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 17113838
ethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
CID 17314592
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide
CID 4778900
N-[(2-iodophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 1259324
2-methoxy-3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 2995398
2-methoxy-3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17099552
N-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide
CID 17100458
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 1246228
N-[[4-(diethylamino)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 1295574
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-propan-2-ylsulfonylbenzamide
CID 75403159
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4213163

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The IUPAC name of N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide (CID 17100650) is N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide is COc1c(C)cccc1C(=O)NC(=S)Nc1sc(C)c(C)c1C#N.
What is the InChIKey of N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The InChIKey is BXKAVPHHUFBIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-9-6-5-7-12(14(9)22-4)15(21)19-17(23)20-16-13(8-18)10(2)11(3)24-16/h5-7H,1-4H3,(H2,19,20,21,23).
What are the key properties of N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide?
N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 359.48 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 17100650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).