N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide

C12H15N3O5S — CID 2796467

IUPACN-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)NC(N)=O)cc(OC)c1OC
InChIInChI=1S/C12H15N3O5S/c1-18-7-4-6(5-8(19-2)9(7)20-3)10(16)14-12(21)15-11(13)17/h4-5H,1-3H3,(H4,13,14,15,16,17,21)
InChIKeyFXVJDHHZSCFJNQ-UHFFFAOYSA-N
MW313.34 g/mol
LogP0.40
Rot. Bonds4

About N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide

N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide (PubChem CID 2796467) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide
PubChem CID2796467
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC NameN-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)NC(N)=O)cc(OC)c1OC
InChIInChI=1S/C12H15N3O5S/c1-18-7-4-6(5-8(19-2)9(7)20-3)10(16)14-12(21)15-11(13)17/h4-5H,1-3H3,(H4,13,14,15,16,17,21)
InChIKeyFXVJDHHZSCFJNQ-UHFFFAOYSA-N
XLogP0.40
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5146034
N-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide
CID 2314305
3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911196
3,4,5-trimethoxy-N-(methylcarbamoyl)benzamide
CID 121012209
3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943199
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2279251
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172592
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3934727
N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 3143413

Frequently Asked Questions

What is the IUPAC name of N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide (CID 2796467) is N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)NC(N)=O)cc(OC)c1OC.
What is the InChIKey of N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide?
The InChIKey is FXVJDHHZSCFJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-18-7-4-6(5-8(19-2)9(7)20-3)10(16)14-12(21)15-11(13)17/h4-5H,1-3H3,(H4,13,14,15,16,17,21).
What are the key properties of N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide?
N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide has a molecular weight of 313.34 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 2796467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).