S-[2-[(2,5-dichlorophenyl)carbamoyl]hydrazinyl] 4-(dimethylamino)benzenecarbothioate

C16H16Cl2N4O2S — CID 87792276

IUPACS-[2-[(2,5-dichlorophenyl)carbamoyl]hydrazinyl] 4-(dimethylamino)benzenecarbothioate
SMILESCN(C)c1ccc(C(=O)SNNC(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H16Cl2N4O2S/c1-22(2)12-6-3-10(4-7-12)15(23)25-21-20-16(24)19-14-9-11(17)5-8-13(14)18/h3-9,21H,1-2H3,(H2,19,20,24)
InChIKeyZLKOVALSPWIYRK-UHFFFAOYSA-N
MW399.30 g/mol
LogP4.17
Rot. Bonds5

About S-[2-[(2,5-dichlorophenyl)carbamoyl]hydrazinyl] 4-(dimethylamino)benzenecarbothioate

S-[2-[(2,5-dichlorophenyl)carbamoyl]hydrazinyl] 4-(dimethylamino)benzenecarbothioate (PubChem CID 87792276) has the molecular formula C16H16Cl2N4O2S and a molecular weight of 399.30 g/mol. Its IUPAC name is S-[2-[(2,5-dichlorophenyl)carbamoyl]hydrazinyl] 4-(dimethylamino)benzenecarbothioate.

Molecular Properties

Compound NameS-[2-[(2,5-dichlorophenyl)carbamoyl]hydrazinyl] 4-(dimethylamino)benzenecarbothioate
PubChem CID87792276
Molecular FormulaC16H16Cl2N4O2S
Molecular Weight399.30 g/mol
Exact Mass398.04
IUPAC NameS-[2-[(2,5-dichlorophenyl)carbamoyl]hydrazinyl] 4-(dimethylamino)benzenecarbothioate
SMILESCN(C)c1ccc(C(=O)SNNC(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H16Cl2N4O2S/c1-22(2)12-6-3-10(4-7-12)15(23)25-21-20-16(24)19-14-9-11(17)5-8-13(14)18/h3-9,21H,1-2H3,(H2,19,20,24)
InChIKeyZLKOVALSPWIYRK-UHFFFAOYSA-N
XLogP4.17
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 108886172
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534023
1-(carbamoylamino)-3-(2,5-dichlorophenyl)urea
CID 75369271
N-(2,5-dichlorophenyl)-3-(dimethylamino)benzamide
CID 690506
N-[2-chloro-5-(dimethylamino)phenyl]acetamide
CID 130011997
1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]urea
CID 108894768
N-(2,5-dichlorophenyl)-2-methylsulfanylacetamide
CID 47097975
1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-dichlorophenyl)urea
CID 134100672
methyl 2-(2,5-dichloroanilino)-2-oxoacetate
CID 11543309
1-(2,5-dichlorophenyl)-3-[(E)-prop-1-enyl]urea
CID 108909411
2-chloro-N-[(2,5-dichlorophenyl)carbamoyl]propanamide
CID 43145990
N-(2-benzoyl-4-chlorophenyl)-4-(dimethylamino)benzamide
CID 3539532

Frequently Asked Questions

What is the IUPAC name of S-[2-[(2,5-dichlorophenyl)carbamoyl]hydrazinyl] 4-(dimethylamino)benzenecarbothioate?
The IUPAC name of S-[2-[(2,5-dichlorophenyl)carbamoyl]hydrazinyl] 4-(dimethylamino)benzenecarbothioate (CID 87792276) is S-[2-[(2,5-dichlorophenyl)carbamoyl]hydrazinyl] 4-(dimethylamino)benzenecarbothioate.
What is the SMILES notation for S-[2-[(2,5-dichlorophenyl)carbamoyl]hydrazinyl] 4-(dimethylamino)benzenecarbothioate?
The canonical SMILES for S-[2-[(2,5-dichlorophenyl)carbamoyl]hydrazinyl] 4-(dimethylamino)benzenecarbothioate is CN(C)c1ccc(C(=O)SNNC(=O)Nc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of S-[2-[(2,5-dichlorophenyl)carbamoyl]hydrazinyl] 4-(dimethylamino)benzenecarbothioate?
The InChIKey is ZLKOVALSPWIYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O2S/c1-22(2)12-6-3-10(4-7-12)15(23)25-21-20-16(24)19-14-9-11(17)5-8-13(14)18/h3-9,21H,1-2H3,(H2,19,20,24).
What are the key properties of S-[2-[(2,5-dichlorophenyl)carbamoyl]hydrazinyl] 4-(dimethylamino)benzenecarbothioate?
S-[2-[(2,5-dichlorophenyl)carbamoyl]hydrazinyl] 4-(dimethylamino)benzenecarbothioate has a molecular weight of 399.30 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(2,5-dichlorophenyl)carbamoyl]hydrazinyl] 4-(dimethylamino)benzenecarbothioate is sourced from PubChem (CID 87792276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).