4-N-butyl-3-N-(3,4-dichlorophenyl)-1-oxo-1,2,5-thiadiazole-3,4-diamine

C12H14Cl2N4OS — CID 134114011

IUPAC4-N-butyl-3-N-(3,4-dichlorophenyl)-1-oxo-1,2,5-thiadiazole-3,4-diamine
SMILESCCCCNC1=NS(=O)N=C1Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N4OS/c1-2-3-6-15-11-12(18-20(19)17-11)16-8-4-5-9(13)10(14)7-8/h4-5,7H,2-3,6H2,1H3,(H,15,17)(H,16,18)
InChIKeyHUZPOXZKHXFDGU-UHFFFAOYSA-N
MW333.24 g/mol
LogP3.18
Rot. Bonds4

About 4-N-butyl-3-N-(3,4-dichlorophenyl)-1-oxo-1,2,5-thiadiazole-3,4-diamine

4-N-butyl-3-N-(3,4-dichlorophenyl)-1-oxo-1,2,5-thiadiazole-3,4-diamine (PubChem CID 134114011) has the molecular formula C12H14Cl2N4OS and a molecular weight of 333.24 g/mol. Its IUPAC name is 4-N-butyl-3-N-(3,4-dichlorophenyl)-1-oxo-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name4-N-butyl-3-N-(3,4-dichlorophenyl)-1-oxo-1,2,5-thiadiazole-3,4-diamine
PubChem CID134114011
Molecular FormulaC12H14Cl2N4OS
Molecular Weight333.24 g/mol
Exact Mass332.03
IUPAC Name4-N-butyl-3-N-(3,4-dichlorophenyl)-1-oxo-1,2,5-thiadiazole-3,4-diamine
SMILESCCCCNC1=NS(=O)N=C1Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N4OS/c1-2-3-6-15-11-12(18-20(19)17-11)16-8-4-5-9(13)10(14)7-8/h4-5,7H,2-3,6H2,1H3,(H,15,17)(H,16,18)
InChIKeyHUZPOXZKHXFDGU-UHFFFAOYSA-N
XLogP3.18
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N-(3,4-dichlorophenyl)-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
CID 56693554
6-N-butyl-4-N-(3,4-dichlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112868007
6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485415
3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline
CID 65093988
3,4-dichloro-N-(3-fluoropropyl)aniline
CID 81106053
1-N-butyl-4-N-(3,4-dichlorophenyl)benzene-1,4-dicarboxamide
CID 109043815
N'-(3,4-dichlorophenyl)-N-propylethane-1,2-diamine
CID 54805609
3-(3,4-dichloroanilino)-N-propylpropanamide
CID 109011460
N-[4-(3,4-dichloroanilino)phenyl]propanamide
CID 112989591
N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide
CID 109320778
3-chloro-N-dodecyl-4-methylaniline
CID 63487569
3-(3,4-dichloroanilino)-N,N-dipropylpropanamide
CID 109033088

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-3-N-(3,4-dichlorophenyl)-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 4-N-butyl-3-N-(3,4-dichlorophenyl)-1-oxo-1,2,5-thiadiazole-3,4-diamine (CID 134114011) is 4-N-butyl-3-N-(3,4-dichlorophenyl)-1-oxo-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 4-N-butyl-3-N-(3,4-dichlorophenyl)-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 4-N-butyl-3-N-(3,4-dichlorophenyl)-1-oxo-1,2,5-thiadiazole-3,4-diamine is CCCCNC1=NS(=O)N=C1Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-N-butyl-3-N-(3,4-dichlorophenyl)-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is HUZPOXZKHXFDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4OS/c1-2-3-6-15-11-12(18-20(19)17-11)16-8-4-5-9(13)10(14)7-8/h4-5,7H,2-3,6H2,1H3,(H,15,17)(H,16,18).
What are the key properties of 4-N-butyl-3-N-(3,4-dichlorophenyl)-1-oxo-1,2,5-thiadiazole-3,4-diamine?
4-N-butyl-3-N-(3,4-dichlorophenyl)-1-oxo-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 333.24 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-3-N-(3,4-dichlorophenyl)-1-oxo-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 134114011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).