N-[(methylideneamino)carbamothioyl]-3-(4-methylsulfanylphenoxy)-5-propan-2-yloxybenzamide

C19H21N3O3S2 — CID 143092355

IUPACN-[(methylideneamino)carbamothioyl]-3-(4-methylsulfanylphenoxy)-5-propan-2-yloxybenzamide
SMILESC=NNC(=S)NC(=O)c1cc(Oc2ccc(SC)cc2)cc(OC(C)C)c1
InChIInChI=1S/C19H21N3O3S2/c1-12(2)24-15-9-13(18(23)21-19(26)22-20-3)10-16(11-15)25-14-5-7-17(27-4)8-6-14/h5-12H,3H2,1-2,4H3,(H2,21,22,23,26)
InChIKeyJTZLMESVGNHZTD-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.21
Rot. Bonds7

About N-[(methylideneamino)carbamothioyl]-3-(4-methylsulfanylphenoxy)-5-propan-2-yloxybenzamide

N-[(methylideneamino)carbamothioyl]-3-(4-methylsulfanylphenoxy)-5-propan-2-yloxybenzamide (PubChem CID 143092355) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[(methylideneamino)carbamothioyl]-3-(4-methylsulfanylphenoxy)-5-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(methylideneamino)carbamothioyl]-3-(4-methylsulfanylphenoxy)-5-propan-2-yloxybenzamide
PubChem CID143092355
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC NameN-[(methylideneamino)carbamothioyl]-3-(4-methylsulfanylphenoxy)-5-propan-2-yloxybenzamide
SMILESC=NNC(=S)NC(=O)c1cc(Oc2ccc(SC)cc2)cc(OC(C)C)c1
InChIInChI=1S/C19H21N3O3S2/c1-12(2)24-15-9-13(18(23)21-19(26)22-20-3)10-16(11-15)25-14-5-7-17(27-4)8-6-14/h5-12H,3H2,1-2,4H3,(H2,21,22,23,26)
InChIKeyJTZLMESVGNHZTD-UHFFFAOYSA-N
XLogP4.21
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 7325857
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
4-propan-2-yloxy-N-(prop-2-enylcarbamothioyl)benzamide
CID 4952255
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142762
methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate
CID 58528840
N-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide
CID 145120683
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide
CID 145120684
N-(5-methyl-2-pyridinyl)-3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzamide
CID 73350645
N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142815
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142646

Frequently Asked Questions

What is the IUPAC name of N-[(methylideneamino)carbamothioyl]-3-(4-methylsulfanylphenoxy)-5-propan-2-yloxybenzamide?
The IUPAC name of N-[(methylideneamino)carbamothioyl]-3-(4-methylsulfanylphenoxy)-5-propan-2-yloxybenzamide (CID 143092355) is N-[(methylideneamino)carbamothioyl]-3-(4-methylsulfanylphenoxy)-5-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(methylideneamino)carbamothioyl]-3-(4-methylsulfanylphenoxy)-5-propan-2-yloxybenzamide?
The canonical SMILES for N-[(methylideneamino)carbamothioyl]-3-(4-methylsulfanylphenoxy)-5-propan-2-yloxybenzamide is C=NNC(=S)NC(=O)c1cc(Oc2ccc(SC)cc2)cc(OC(C)C)c1.
What is the InChIKey of N-[(methylideneamino)carbamothioyl]-3-(4-methylsulfanylphenoxy)-5-propan-2-yloxybenzamide?
The InChIKey is JTZLMESVGNHZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-12(2)24-15-9-13(18(23)21-19(26)22-20-3)10-16(11-15)25-14-5-7-17(27-4)8-6-14/h5-12H,3H2,1-2,4H3,(H2,21,22,23,26).
What are the key properties of N-[(methylideneamino)carbamothioyl]-3-(4-methylsulfanylphenoxy)-5-propan-2-yloxybenzamide?
N-[(methylideneamino)carbamothioyl]-3-(4-methylsulfanylphenoxy)-5-propan-2-yloxybenzamide has a molecular weight of 403.53 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(methylideneamino)carbamothioyl]-3-(4-methylsulfanylphenoxy)-5-propan-2-yloxybenzamide is sourced from PubChem (CID 143092355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).