N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide

C16H22N2OS2 — CID 83135893

IUPACN-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide
SMILESCN(Cc1cccc(C(N)=S)c1)C(=O)CC1CCSCC1
InChIInChI=1S/C16H22N2OS2/c1-18(15(19)10-12-5-7-21-8-6-12)11-13-3-2-4-14(9-13)16(17)20/h2-4,9,12H,5-8,10-11H2,1H3,(H2,17,20)
InChIKeyNLIUSEULIMHMCO-UHFFFAOYSA-N
MW322.50 g/mol
LogP2.81
Rot. Bonds5

About N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide

N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide (PubChem CID 83135893) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide
PubChem CID83135893
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC NameN-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide
SMILESCN(Cc1cccc(C(N)=S)c1)C(=O)CC1CCSCC1
InChIInChI=1S/C16H22N2OS2/c1-18(15(19)10-12-5-7-21-8-6-12)11-13-3-2-4-14(9-13)16(17)20/h2-4,9,12H,5-8,10-11H2,1H3,(H2,17,20)
InChIKeyNLIUSEULIMHMCO-UHFFFAOYSA-N
XLogP2.81
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 52.81
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

N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-thiophen-3-ylacetamide
CID 62967035
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
N-[(3-carbamothioylphenyl)methyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 55141357
N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide
CID 114752780
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-propan-2-yloxyacetamide
CID 112602723
N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide
CID 103020413
N-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide
CID 55141744
N-(3-carbamothioylphenyl)-2-cyclopentyl-N-methylacetamide
CID 62971153
N-[(3-carbamothioylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 62967037
N-(3-carbamothioylphenyl)-2-cyclohexyl-N-methylacetamide
CID 62971169
N-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide
CID 65239101
N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide
CID 102921851

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide (CID 83135893) is N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide is CN(Cc1cccc(C(N)=S)c1)C(=O)CC1CCSCC1.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide?
The InChIKey is NLIUSEULIMHMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-18(15(19)10-12-5-7-21-8-6-12)11-13-3-2-4-14(9-13)16(17)20/h2-4,9,12H,5-8,10-11H2,1H3,(H2,17,20).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide?
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide has a molecular weight of 322.50 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide is sourced from PubChem (CID 83135893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).