[3-(3,4-dimethoxyphenyl)-3-oxopropyl] N-amino-N-(thiophen-2-ylmethyl)carbamimidothioate

C17H21N3O3S2 — CID 143423474

IUPAC[3-(3,4-dimethoxyphenyl)-3-oxopropyl] N-amino-N-(thiophen-2-ylmethyl)carbamimidothioate
SMILES[H]/N=C(/SCCC(=O)c1ccc(OC)c(OC)c1)N(N)Cc1cccs1
InChIInChI=1S/C17H21N3O3S2/c1-22-15-6-5-12(10-16(15)23-2)14(21)7-9-25-17(18)20(19)11-13-4-3-8-24-13/h3-6,8,10,18H,7,9,11,19H2,1-2H3/b18-17+
InChIKeyBVYKAWQOYIEDJQ-ISLYRVAYSA-N
MW379.51 g/mol
LogP3.38
Rot. Bonds8

About [3-(3,4-dimethoxyphenyl)-3-oxopropyl] N-amino-N-(thiophen-2-ylmethyl)carbamimidothioate

[3-(3,4-dimethoxyphenyl)-3-oxopropyl] N-amino-N-(thiophen-2-ylmethyl)carbamimidothioate (PubChem CID 143423474) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-3-oxopropyl] N-amino-N-(thiophen-2-ylmethyl)carbamimidothioate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-3-oxopropyl] N-amino-N-(thiophen-2-ylmethyl)carbamimidothioate
PubChem CID143423474
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name[3-(3,4-dimethoxyphenyl)-3-oxopropyl] N-amino-N-(thiophen-2-ylmethyl)carbamimidothioate
SMILES[H]/N=C(/SCCC(=O)c1ccc(OC)c(OC)c1)N(N)Cc1cccs1
InChIInChI=1S/C17H21N3O3S2/c1-22-15-6-5-12(10-16(15)23-2)14(21)7-9-25-17(18)20(19)11-13-4-3-8-24-13/h3-6,8,10,18H,7,9,11,19H2,1-2H3/b18-17+
InChIKeyBVYKAWQOYIEDJQ-ISLYRVAYSA-N
XLogP3.38
TPSA88.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
1-(3,4-dimethoxyphenyl)-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone
CID 110829984
1-(3,4-diethoxyphenyl)-3-thiophen-2-ylpropan-1-one
CID 114973274
1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one
CID 15365888
4-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]benzamide
CID 17468464
N'-hydroxy-3-methoxy-4-(2-thiophen-2-ylethoxy)benzenecarboximidamide
CID 76975002
1-(4-methoxyphenyl)-3-thiophen-2-ylpropan-1-one
CID 63774976
4-(2-amino-2-oxoethoxy)-3-methoxy-N-(2-thiophen-2-ylethyl)benzamide
CID 134012934
3-methyl-4-(thiophen-2-ylmethoxy)benzenecarboximidamide
CID 54966518
3-amino-N-cyclopropyl-4-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 61106307
N-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dimethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 1153883
3-methoxy-4-(1,3-thiazol-4-ylmethoxy)-N,N-bis(thiophen-2-ylmethyl)benzamide
CID 31842603

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-3-oxopropyl] N-amino-N-(thiophen-2-ylmethyl)carbamimidothioate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-3-oxopropyl] N-amino-N-(thiophen-2-ylmethyl)carbamimidothioate (CID 143423474) is [3-(3,4-dimethoxyphenyl)-3-oxopropyl] N-amino-N-(thiophen-2-ylmethyl)carbamimidothioate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-3-oxopropyl] N-amino-N-(thiophen-2-ylmethyl)carbamimidothioate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-3-oxopropyl] N-amino-N-(thiophen-2-ylmethyl)carbamimidothioate is [H]/N=C(/SCCC(=O)c1ccc(OC)c(OC)c1)N(N)Cc1cccs1.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-3-oxopropyl] N-amino-N-(thiophen-2-ylmethyl)carbamimidothioate?
The InChIKey is BVYKAWQOYIEDJQ-ISLYRVAYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-22-15-6-5-12(10-16(15)23-2)14(21)7-9-25-17(18)20(19)11-13-4-3-8-24-13/h3-6,8,10,18H,7,9,11,19H2,1-2H3/b18-17+.
What are the key properties of [3-(3,4-dimethoxyphenyl)-3-oxopropyl] N-amino-N-(thiophen-2-ylmethyl)carbamimidothioate?
[3-(3,4-dimethoxyphenyl)-3-oxopropyl] N-amino-N-(thiophen-2-ylmethyl)carbamimidothioate has a molecular weight of 379.51 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-3-oxopropyl] N-amino-N-(thiophen-2-ylmethyl)carbamimidothioate is sourced from PubChem (CID 143423474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).