2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide

C17H16Cl2N4O2S2 — CID 25103488

IUPAC2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESO=C(CSCC(=O)Nc1ccccc1)NNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N4O2S2/c18-13-7-6-12(8-14(13)19)21-17(26)23-22-16(25)10-27-9-15(24)20-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,24)(H,22,25)(H2,21,23,26)
InChIKeyDUGGFUUCMYJLCP-UHFFFAOYSA-N
MW443.38 g/mol
LogP3.68
Rot. Bonds6

About 2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide

2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide (PubChem CID 25103488) has the molecular formula C17H16Cl2N4O2S2 and a molecular weight of 443.38 g/mol. Its IUPAC name is 2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
PubChem CID25103488
Molecular FormulaC17H16Cl2N4O2S2
Molecular Weight443.38 g/mol
Exact Mass442.01
IUPAC Name2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESO=C(CSCC(=O)Nc1ccccc1)NNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N4O2S2/c18-13-7-6-12(8-14(13)19)21-17(26)23-22-16(25)10-27-9-15(24)20-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,24)(H,22,25)(H2,21,23,26)
InChIKeyDUGGFUUCMYJLCP-UHFFFAOYSA-N
XLogP3.68
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 53.68
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-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 4096018
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
1-[[2-[2-[2-[2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]sulfanylethoxy]ethoxy]ethylsulfanyl]acetyl]amino]-3-phenylthiourea
CID 139225718
N-(3,4-dichlorophenyl)-2-phenylsulfanylacetamide
CID 767057
2-[2-[2-[(3,5-dichlorophenyl)carbamoyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 2822664
2-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 25103982
1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea
CID 1253409
N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 22781801
2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 25103983
1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373020
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 25104686

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide (CID 25103488) is 2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide is O=C(CSCC(=O)Nc1ccccc1)NNC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The InChIKey is DUGGFUUCMYJLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2S2/c18-13-7-6-12(8-14(13)19)21-17(26)23-22-16(25)10-27-9-15(24)20-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,24)(H,22,25)(H2,21,23,26).
What are the key properties of 2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide has a molecular weight of 443.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 25103488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).