3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide

C15H20Cl2N4O3S — CID 9329121

IUPAC3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide
SMILESCOCCCNC(=S)N(C)NC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N4O3S/c1-21(15(25)18-6-3-7-24-2)20-13(22)9-19-14(23)10-4-5-11(16)12(17)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,25)(H,19,23)(H,20,22)
InChIKeyTTYRZLAGQXCGPO-UHFFFAOYSA-N
MW407.32 g/mol
LogP1.60
Rot. Bonds7

About 3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide

3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide (PubChem CID 9329121) has the molecular formula C15H20Cl2N4O3S and a molecular weight of 407.32 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide
PubChem CID9329121
Molecular FormulaC15H20Cl2N4O3S
Molecular Weight407.32 g/mol
Exact Mass406.06
IUPAC Name3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide
SMILESCOCCCNC(=S)N(C)NC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N4O3S/c1-21(15(25)18-6-3-7-24-2)20-13(22)9-19-14(23)10-4-5-11(16)12(17)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,25)(H,19,23)(H,20,22)
InChIKeyTTYRZLAGQXCGPO-UHFFFAOYSA-N
XLogP1.60
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9329015
3-chloro-4-fluoro-N-(3-methoxypropyl)benzamide
CID 110764723
1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9330446
N-[2-(3-aminopropylamino)-2-oxoethyl]-3,4-dichlorobenzamide;hydrochloride
CID 119405889
3,4-dichloro-N-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]benzamide
CID 9366131
5-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pentanoic acid
CID 119234912
1-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9329125
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9365801
1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9086746
3-bromo-4-chloro-N-(4-methoxybutyl)benzamide
CID 110610259
3,4-dichloro-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 27556673
N-(4-acetamidobutyl)-3,4-dichlorobenzamide
CID 110358538

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide (CID 9329121) is 3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide is COCCCNC(=S)N(C)NC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is TTYRZLAGQXCGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N4O3S/c1-21(15(25)18-6-3-7-24-2)20-13(22)9-19-14(23)10-4-5-11(16)12(17)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,25)(H,19,23)(H,20,22).
What are the key properties of 3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide?
3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 407.32 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 9329121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).