3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide

C14H21N3OS — CID 106915708

IUPAC3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)Cc1ccccc1C(N)=S
InChIInChI=1S/C14H21N3OS/c1-10(14(18)16-2)8-17(3)9-11-6-4-5-7-12(11)13(15)19/h4-7,10H,8-9H2,1-3H3,(H2,15,19)(H,16,18)
InChIKeyGRRPKXSHWJCKEK-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.13
Rot. Bonds6

About 3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide

3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide (PubChem CID 106915708) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide
PubChem CID106915708
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)Cc1ccccc1C(N)=S
InChIInChI=1S/C14H21N3OS/c1-10(14(18)16-2)8-17(3)9-11-6-4-5-7-12(11)13(15)19/h4-7,10H,8-9H2,1-3H3,(H2,15,19)(H,16,18)
InChIKeyGRRPKXSHWJCKEK-UHFFFAOYSA-N
XLogP1.13
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide
CID 106917845
2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid
CID 115462363
3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106914812
2-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 107115321
3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106914748
3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103887345
2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 61416527
2-[4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]methyl]phenyl]acetic acid
CID 106916306
2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 54999669
2-[[2-cyanopropyl(methyl)amino]methyl]benzohydrazide
CID 63583398
3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103722519
3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide
CID 106915714

Frequently Asked Questions

What is the IUPAC name of 3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide (CID 106915708) is 3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide is CNC(=O)C(C)CN(C)Cc1ccccc1C(N)=S.
What is the InChIKey of 3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide?
The InChIKey is GRRPKXSHWJCKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-10(14(18)16-2)8-17(3)9-11-6-4-5-7-12(11)13(15)19/h4-7,10H,8-9H2,1-3H3,(H2,15,19)(H,16,18).
What are the key properties of 3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide?
3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide has a molecular weight of 279.41 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 106915708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).