[3-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropyl]-dimethylazanium

C13H21N4O2S+ — CID 8682714

IUPAC[3-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropyl]-dimethylazanium
SMILESCOc1ccc(NC(=S)NNC(=O)CC[NH+](C)C)cc1
InChIInChI=1S/C13H20N4O2S/c1-17(2)9-8-12(18)15-16-13(20)14-10-4-6-11(19-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,18)(H2,14,16,20)/p+1
InChIKeyUAAVZYZFWQYOJR-UHFFFAOYSA-O
MW297.40 g/mol
LogP-0.45
Rot. Bonds5

About [3-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropyl]-dimethylazanium

[3-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropyl]-dimethylazanium (PubChem CID 8682714) has the molecular formula C13H21N4O2S+ and a molecular weight of 297.40 g/mol. Its IUPAC name is [3-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropyl]-dimethylazanium.

Molecular Properties

Compound Name[3-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropyl]-dimethylazanium
PubChem CID8682714
Molecular FormulaC13H21N4O2S+
Molecular Weight297.40 g/mol
Exact Mass297.14
IUPAC Name[3-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropyl]-dimethylazanium
SMILESCOc1ccc(NC(=S)NNC(=O)CC[NH+](C)C)cc1
InChIInChI=1S/C13H20N4O2S/c1-17(2)9-8-12(18)15-16-13(20)14-10-4-6-11(19-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,18)(H2,14,16,20)/p+1
InChIKeyUAAVZYZFWQYOJR-UHFFFAOYSA-O
XLogP-0.45
TPSA66.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea
CID 8682715
1-(4-ethylphenyl)-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 7988129
1-[[2-(4-ethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 3659337
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8617463
2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 25104686
1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 5157569
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea
CID 8617564
1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
CID 2831126
1-(4-ethoxyphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 5174149
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea
CID 8617470
2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate
CID 4747247
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropyl]-dimethylazanium?
The IUPAC name of [3-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropyl]-dimethylazanium (CID 8682714) is [3-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropyl]-dimethylazanium.
What is the SMILES notation for [3-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropyl]-dimethylazanium?
The canonical SMILES for [3-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropyl]-dimethylazanium is COc1ccc(NC(=S)NNC(=O)CC[NH+](C)C)cc1.
What is the InChIKey of [3-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropyl]-dimethylazanium?
The InChIKey is UAAVZYZFWQYOJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N4O2S/c1-17(2)9-8-12(18)15-16-13(20)14-10-4-6-11(19-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,18)(H2,14,16,20)/p+1.
What are the key properties of [3-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropyl]-dimethylazanium?
[3-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropyl]-dimethylazanium has a molecular weight of 297.40 g/mol, XLogP of -0.45, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropyl]-dimethylazanium is sourced from PubChem (CID 8682714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).