N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide

C19H22N2O4S — CID 17142646

IUPACN-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCOc1ccc(OC)c(NC(=S)NC(=O)c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C19H22N2O4S/c1-12(2)25-15-7-5-6-13(10-15)18(22)21-19(26)20-16-11-14(23-3)8-9-17(16)24-4/h5-12H,1-4H3,(H2,20,21,22,26)
InChIKeyHDVNKTIONMELQK-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.62
Rot. Bonds6

About N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide

N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 17142646) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
PubChem CID17142646
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC NameN-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCOc1ccc(OC)c(NC(=S)NC(=O)c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C19H22N2O4S/c1-12(2)25-15-7-5-6-13(10-15)18(22)21-19(26)20-16-11-14(23-3)8-9-17(16)24-4/h5-12H,1-4H3,(H2,20,21,22,26)
InChIKeyHDVNKTIONMELQK-UHFFFAOYSA-N
XLogP3.62
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-yloxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
CID 17141512
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 817326
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide
CID 924135
4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
CID 54792073
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937376
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142726
5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 4513373
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 834971
3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 29079757
3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide
CID 2174385
N-[(4-carbamoylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142636

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide (CID 17142646) is N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide is COc1ccc(OC)c(NC(=S)NC(=O)c2cccc(OC(C)C)c2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide?
The InChIKey is HDVNKTIONMELQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-12(2)25-15-7-5-6-13(10-15)18(22)21-19(26)20-16-11-14(23-3)8-9-17(16)24-4/h5-12H,1-4H3,(H2,20,21,22,26).
What are the key properties of N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide?
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 374.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 17142646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).