N-(carbamoylcarbamothioyl)-3,5-dichlorobenzamide

C9H7Cl2N3O2S — CID 150538307

IUPACN-(carbamoylcarbamothioyl)-3,5-dichlorobenzamide
SMILESNC(=O)NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H7Cl2N3O2S/c10-5-1-4(2-6(11)3-5)7(15)13-9(17)14-8(12)16/h1-3H,(H4,12,13,14,15,16,17)
InChIKeyIFIFJLBSDYTCRV-UHFFFAOYSA-N
MW292.15 g/mol
LogP1.68
Rot. Bonds1

About N-(carbamoylcarbamothioyl)-3,5-dichlorobenzamide

N-(carbamoylcarbamothioyl)-3,5-dichlorobenzamide (PubChem CID 150538307) has the molecular formula C9H7Cl2N3O2S and a molecular weight of 292.15 g/mol. Its IUPAC name is N-(carbamoylcarbamothioyl)-3,5-dichlorobenzamide.

Molecular Properties

Compound NameN-(carbamoylcarbamothioyl)-3,5-dichlorobenzamide
PubChem CID150538307
Molecular FormulaC9H7Cl2N3O2S
Molecular Weight292.15 g/mol
Exact Mass290.96
IUPAC NameN-(carbamoylcarbamothioyl)-3,5-dichlorobenzamide
SMILESNC(=O)NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H7Cl2N3O2S/c10-5-1-4(2-6(11)3-5)7(15)13-9(17)14-8(12)16/h1-3H,(H4,12,13,14,15,16,17)
InChIKeyIFIFJLBSDYTCRV-UHFFFAOYSA-N
XLogP1.68
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 2796467
3,5-dichloro-N-(prop-2-enylcarbamothioyl)benzamide
CID 17133810
3,5-dichloro-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 17133732
3,5-dichlorobenzohydrazide
CID 2735966
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17202800
3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
CID 17162199
3,5-dichloro-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 17133786
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
4-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 1011353
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17232551
N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide
CID 54784823
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17133783

Frequently Asked Questions

What is the IUPAC name of N-(carbamoylcarbamothioyl)-3,5-dichlorobenzamide?
The IUPAC name of N-(carbamoylcarbamothioyl)-3,5-dichlorobenzamide (CID 150538307) is N-(carbamoylcarbamothioyl)-3,5-dichlorobenzamide.
What is the SMILES notation for N-(carbamoylcarbamothioyl)-3,5-dichlorobenzamide?
The canonical SMILES for N-(carbamoylcarbamothioyl)-3,5-dichlorobenzamide is NC(=O)NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-(carbamoylcarbamothioyl)-3,5-dichlorobenzamide?
The InChIKey is IFIFJLBSDYTCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3O2S/c10-5-1-4(2-6(11)3-5)7(15)13-9(17)14-8(12)16/h1-3H,(H4,12,13,14,15,16,17).
What are the key properties of N-(carbamoylcarbamothioyl)-3,5-dichlorobenzamide?
N-(carbamoylcarbamothioyl)-3,5-dichlorobenzamide has a molecular weight of 292.15 g/mol, XLogP of 1.68, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(carbamoylcarbamothioyl)-3,5-dichlorobenzamide is sourced from PubChem (CID 150538307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).