N-[(3-carbamothioylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide

C17H22N2OS — CID 62967037

IUPACN-[(3-carbamothioylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(Cc1cccc(C(N)=S)c1)C(=O)C1CC2CCC1C2
InChIInChI=1S/C17H22N2OS/c1-19(10-12-3-2-4-14(8-12)16(18)21)17(20)15-9-11-5-6-13(15)7-11/h2-4,8,11,13,15H,5-7,9-10H2,1H3,(H2,18,21)
InChIKeyHTHBHAGLMXSPNX-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.72
Rot. Bonds4

About N-[(3-carbamothioylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide

N-[(3-carbamothioylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 62967037) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide
PubChem CID62967037
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-[(3-carbamothioylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(Cc1cccc(C(N)=S)c1)C(=O)C1CC2CCC1C2
InChIInChI=1S/C17H22N2OS/c1-19(10-12-3-2-4-14(8-12)16(18)21)17(20)15-9-11-5-6-13(15)7-11/h2-4,8,11,13,15H,5-7,9-10H2,1H3,(H2,18,21)
InChIKeyHTHBHAGLMXSPNX-UHFFFAOYSA-N
XLogP2.72
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-carbamothioylphenyl)methyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 55141357
N-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide
CID 55141744
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide
CID 83135893
3-[[methyl-[(1R,2R)-2-propylcyclopropanecarbonyl]amino]methyl]benzamide
CID 96559788
N-[(5-amino-2-chlorophenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 61363949
N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide
CID 103020413
N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide
CID 102921851
N-[[3-(aminomethyl)phenyl]methyl]-N-methyloxane-3-carboxamide
CID 55149191
2-amino-N-[(3-hydroxyphenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 82237533
N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide
CID 114752780
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-propan-2-yloxyacetamide
CID 112602723

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide (CID 62967037) is N-[(3-carbamothioylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide is CN(Cc1cccc(C(N)=S)c1)C(=O)C1CC2CCC1C2.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is HTHBHAGLMXSPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-19(10-12-3-2-4-14(8-12)16(18)21)17(20)15-9-11-5-6-13(15)7-11/h2-4,8,11,13,15H,5-7,9-10H2,1H3,(H2,18,21).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide?
N-[(3-carbamothioylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 302.44 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamothioylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 62967037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).