N-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide

C15H23N3O4S — CID 2314305

IUPACN-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)NCCN(C)C)cc(OC)c1OC
InChIInChI=1S/C15H23N3O4S/c1-18(2)7-6-16-15(23)17-14(19)10-8-11(20-3)13(22-5)12(9-10)21-4/h8-9H,6-7H2,1-5H3,(H2,16,17,19,23)
InChIKeyLRBVJCDPJMGVHS-UHFFFAOYSA-N
MW341.43 g/mol
LogP0.88
Rot. Bonds7

About N-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide

N-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 2314305) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID2314305
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC NameN-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)NCCN(C)C)cc(OC)c1OC
InChIInChI=1S/C15H23N3O4S/c1-18(2)7-6-16-15(23)17-14(19)10-8-11(20-3)13(22-5)12(9-10)21-4/h8-9H,6-7H2,1-5H3,(H2,16,17,19,23)
InChIKeyLRBVJCDPJMGVHS-UHFFFAOYSA-N
XLogP0.88
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide
CID 2315964
N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide
CID 3593898
N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 2796467
N-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 112991569
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide
CID 54785802
4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide
CID 54791375
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
methyl 2-[methyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]acetate
CID 18823106
N-(furan-2-ylmethylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 1248224
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911196
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide (CID 2314305) is N-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)NCCN(C)C)cc(OC)c1OC.
What is the InChIKey of N-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is LRBVJCDPJMGVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-18(2)7-6-16-15(23)17-14(19)10-8-11(20-3)13(22-5)12(9-10)21-4/h8-9H,6-7H2,1-5H3,(H2,16,17,19,23).
What are the key properties of N-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide?
N-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 341.43 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 2314305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).