2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide

C17H17ClN4O2S2 — CID 4096018

IUPAC2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESO=C(CSCC(=O)Nc1ccccc1)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN4O2S2/c18-12-6-8-14(9-7-12)20-17(25)22-21-16(24)11-26-10-15(23)19-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,19,23)(H,21,24)(H2,20,22,25)
InChIKeyIPJTTWKMYKZGHT-UHFFFAOYSA-N
MW408.94 g/mol
LogP3.03
Rot. Bonds6

About 2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide

2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide (PubChem CID 4096018) has the molecular formula C17H17ClN4O2S2 and a molecular weight of 408.94 g/mol. Its IUPAC name is 2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
PubChem CID4096018
Molecular FormulaC17H17ClN4O2S2
Molecular Weight408.94 g/mol
Exact Mass408.05
IUPAC Name2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESO=C(CSCC(=O)Nc1ccccc1)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN4O2S2/c18-12-6-8-14(9-7-12)20-17(25)22-21-16(24)11-26-10-15(23)19-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,19,23)(H,21,24)(H2,20,22,25)
InChIKeyIPJTTWKMYKZGHT-UHFFFAOYSA-N
XLogP3.03
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.94
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 25103488
1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373020
2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 25103983
N-(4-chlorophenyl)-2-[2-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanylacetamide
CID 9477833
2-[2-[2-[(3,5-dichlorophenyl)carbamoyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 2822664
1-[[2-[2-[2-[2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]sulfanylethoxy]ethoxy]ethylsulfanyl]acetyl]amino]-3-phenylthiourea
CID 139225718
2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide
CID 87893882
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea
CID 990282
1-(4-chlorophenyl)-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 9469008
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 6969899
N-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetamide
CID 9145872
1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea
CID 141158074

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide (CID 4096018) is 2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide is O=C(CSCC(=O)Nc1ccccc1)NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The InChIKey is IPJTTWKMYKZGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S2/c18-12-6-8-14(9-7-12)20-17(25)22-21-16(24)11-26-10-15(23)19-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,19,23)(H,21,24)(H2,20,22,25).
What are the key properties of 2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide has a molecular weight of 408.94 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 4096018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).