N-(2-methyl-3-bicyclo[4.1.0]hept-2-en-4-ynyl)methanethioamide

C9H9NS — CID 163642980

IUPACN-(2-methyl-3-bicyclo[4.1.0]hept-2-en-4-ynyl)methanethioamide
SMILESCC1=C(NC=S)C#CC2CC12
InChIInChI=1S/C9H9NS/c1-6-8-4-7(8)2-3-9(6)10-5-11/h5,7-8H,4H2,1H3,(H,10,11)
InChIKeyIFWBWVZWDQFQEH-UHFFFAOYSA-N
MW163.25 g/mol
LogP1.46
Rot. Bonds2

About N-(2-methyl-3-bicyclo[4.1.0]hept-2-en-4-ynyl)methanethioamide

N-(2-methyl-3-bicyclo[4.1.0]hept-2-en-4-ynyl)methanethioamide (PubChem CID 163642980) has the molecular formula C9H9NS and a molecular weight of 163.25 g/mol. Its IUPAC name is N-(2-methyl-3-bicyclo[4.1.0]hept-2-en-4-ynyl)methanethioamide.

Molecular Properties

Compound NameN-(2-methyl-3-bicyclo[4.1.0]hept-2-en-4-ynyl)methanethioamide
PubChem CID163642980
Molecular FormulaC9H9NS
Molecular Weight163.25 g/mol
Exact Mass163.05
IUPAC NameN-(2-methyl-3-bicyclo[4.1.0]hept-2-en-4-ynyl)methanethioamide
SMILESCC1=C(NC=S)C#CC2CC12
InChIInChI=1S/C9H9NS/c1-6-8-4-7(8)2-3-9(6)10-5-11/h5,7-8H,4H2,1H3,(H,10,11)
InChIKeyIFWBWVZWDQFQEH-UHFFFAOYSA-N
XLogP1.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methylbicyclo[2.1.0]pent-2-en-2-amine
CID 163849087
4,5-dimethyltricyclo[4.4.0.03,8]dec-4-ene
CID 123554248
2,4,8-trimethyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacene
CID 166025871
2-[3-(hydroxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile
CID 21437384
(1R)-2,4-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine
CID 170098085
methyl 2-[(1R)-5-(methanethioylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]acetate
CID 141116473
2-[(2-adamantylamino)methyl]-6-methylpyridin-3-ol
CID 78928439
N-[2-(3,4-difluorophenyl)cyclopropyl]methanethioamide
CID 123679998
[(2R)-2-(4-methylphenyl)cyclopropyl]hydrazine
CID 126540061
cis-(1R,2R)-2-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 45083364
N-(4-methanimidoylphenyl)-4-methyl-N-[4-(2-methylcyclopropyl)phenyl]aniline
CID 163583859
trans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552917

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-bicyclo[4.1.0]hept-2-en-4-ynyl)methanethioamide?
The IUPAC name of N-(2-methyl-3-bicyclo[4.1.0]hept-2-en-4-ynyl)methanethioamide (CID 163642980) is N-(2-methyl-3-bicyclo[4.1.0]hept-2-en-4-ynyl)methanethioamide.
What is the SMILES notation for N-(2-methyl-3-bicyclo[4.1.0]hept-2-en-4-ynyl)methanethioamide?
The canonical SMILES for N-(2-methyl-3-bicyclo[4.1.0]hept-2-en-4-ynyl)methanethioamide is CC1=C(NC=S)C#CC2CC12.
What is the InChIKey of N-(2-methyl-3-bicyclo[4.1.0]hept-2-en-4-ynyl)methanethioamide?
The InChIKey is IFWBWVZWDQFQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-6-8-4-7(8)2-3-9(6)10-5-11/h5,7-8H,4H2,1H3,(H,10,11).
What are the key properties of N-(2-methyl-3-bicyclo[4.1.0]hept-2-en-4-ynyl)methanethioamide?
N-(2-methyl-3-bicyclo[4.1.0]hept-2-en-4-ynyl)methanethioamide has a molecular weight of 163.25 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-bicyclo[4.1.0]hept-2-en-4-ynyl)methanethioamide is sourced from PubChem (CID 163642980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).