N-(methylcarbamothioyl)-4-propoxybenzamide

C12H16N2O2S — CID 3665751

IUPACN-(methylcarbamothioyl)-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)NC)cc1
InChIInChI=1S/C12H16N2O2S/c1-3-8-16-10-6-4-9(5-7-10)11(15)14-12(17)13-2/h4-7H,3,8H2,1-2H3,(H2,13,14,15,17)
InChIKeyZQDCFIHULGSGGQ-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.71
Rot. Bonds4

About N-(methylcarbamothioyl)-4-propoxybenzamide

N-(methylcarbamothioyl)-4-propoxybenzamide (PubChem CID 3665751) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-(methylcarbamothioyl)-4-propoxybenzamide.

Molecular Properties

Compound NameN-(methylcarbamothioyl)-4-propoxybenzamide
PubChem CID3665751
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-(methylcarbamothioyl)-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)NC)cc1
InChIInChI=1S/C12H16N2O2S/c1-3-8-16-10-6-4-9(5-7-10)11(15)14-12(17)13-2/h4-7H,3,8H2,1-2H3,(H2,13,14,15,17)
InChIKeyZQDCFIHULGSGGQ-UHFFFAOYSA-N
XLogP1.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.71
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

N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide
CID 17340166
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
N-ethyl-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17234514
N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide
CID 46762058
N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 4939052
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
N-(ethylcarbamothioyl)-4-hexoxybenzamide
CID 4934176
N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 17100277
N-[(3-methylphenyl)carbamothioyl]-4-propoxybenzamide
CID 2289109
4-heptoxy-N-methylbenzamide
CID 3291691
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656

Frequently Asked Questions

What is the IUPAC name of N-(methylcarbamothioyl)-4-propoxybenzamide?
The IUPAC name of N-(methylcarbamothioyl)-4-propoxybenzamide (CID 3665751) is N-(methylcarbamothioyl)-4-propoxybenzamide.
What is the SMILES notation for N-(methylcarbamothioyl)-4-propoxybenzamide?
The canonical SMILES for N-(methylcarbamothioyl)-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)NC)cc1.
What is the InChIKey of N-(methylcarbamothioyl)-4-propoxybenzamide?
The InChIKey is ZQDCFIHULGSGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-8-16-10-6-4-9(5-7-10)11(15)14-12(17)13-2/h4-7H,3,8H2,1-2H3,(H2,13,14,15,17).
What are the key properties of N-(methylcarbamothioyl)-4-propoxybenzamide?
N-(methylcarbamothioyl)-4-propoxybenzamide has a molecular weight of 252.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methylcarbamothioyl)-4-propoxybenzamide is sourced from PubChem (CID 3665751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).