N-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide

C16H18N2OS2 — CID 65239101

IUPACN-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)Cc2cccc(C(N)=S)c2)sc1C
InChIInChI=1S/C16H18N2OS2/c1-10-7-14(21-11(10)2)16(19)18(3)9-12-5-4-6-13(8-12)15(17)20/h4-8H,9H2,1-3H3,(H2,17,20)
InChIKeyPLKZSCTZXXHQKF-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.27
Rot. Bonds4

About N-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide

N-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide (PubChem CID 65239101) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide
PubChem CID65239101
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC NameN-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)Cc2cccc(C(N)=S)c2)sc1C
InChIInChI=1S/C16H18N2OS2/c1-10-7-14(21-11(10)2)16(19)18(3)9-12-5-4-6-13(8-12)15(17)20/h4-8H,9H2,1-3H3,(H2,17,20)
InChIKeyPLKZSCTZXXHQKF-UHFFFAOYSA-N
XLogP3.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.27
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

2,5-dibromo-N-[(3-carbamothioylphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 107961783
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide
CID 102921851
N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N-methylthiophene-2-carboxamide
CID 81121564
5-bromo-N-[(3-carbamothioylphenyl)methyl]-N-methylfuran-2-carboxamide
CID 62967031
N-[(4-fluorophenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide
CID 78771151
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-thiophen-3-ylacetamide
CID 62967035
N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide
CID 103020413
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]-N-methyl-2-(thian-4-yl)acetamide
CID 83135893

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide (CID 65239101) is N-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide is Cc1cc(C(=O)N(C)Cc2cccc(C(N)=S)c2)sc1C.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide?
The InChIKey is PLKZSCTZXXHQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS2/c1-10-7-14(21-11(10)2)16(19)18(3)9-12-5-4-6-13(8-12)15(17)20/h4-8H,9H2,1-3H3,(H2,17,20).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide?
N-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide has a molecular weight of 318.47 g/mol, XLogP of 3.27, 4 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,4,5-trimethylthiophene-2-carboxamide is sourced from PubChem (CID 65239101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).