3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide

C12H14Cl2N2O2S — CID 17162199

IUPAC3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
SMILESCCC(CO)NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H14Cl2N2O2S/c1-2-10(6-17)15-12(19)16-11(18)7-3-8(13)5-9(14)4-7/h3-5,10,17H,2,6H2,1H3,(H2,15,16,18,19)
InChIKeyIBRGNYNGWFFYGX-UHFFFAOYSA-N
MW321.23 g/mol
LogP2.37
Rot. Bonds4

About 3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide

3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide (PubChem CID 17162199) has the molecular formula C12H14Cl2N2O2S and a molecular weight of 321.23 g/mol. Its IUPAC name is 3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
PubChem CID17162199
Molecular FormulaC12H14Cl2N2O2S
Molecular Weight321.23 g/mol
Exact Mass320.02
IUPAC Name3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
SMILESCCC(CO)NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H14Cl2N2O2S/c1-2-10(6-17)15-12(19)16-11(18)7-3-8(13)5-9(14)4-7/h3-5,10,17H,2,6H2,1H3,(H2,15,16,18,19)
InChIKeyIBRGNYNGWFFYGX-UHFFFAOYSA-N
XLogP2.37
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 52.37
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

4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
CID 17162132
N-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide
CID 17162169
N-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide
CID 17162139
N-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide
CID 17162178
N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17162162
N-(1-bromobutan-2-yl)-3,5-dichlorobenzamide
CID 114307803
3-chloro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 786712
3-chloro-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 786711
3,5-dichloro-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 61245438
4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
CID 17162168
3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17162185
N-(carbamoylcarbamothioyl)-3,5-dichlorobenzamide
CID 150538307

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide?
The IUPAC name of 3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide (CID 17162199) is 3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for 3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide?
The canonical SMILES for 3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide is CCC(CO)NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide?
The InChIKey is IBRGNYNGWFFYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O2S/c1-2-10(6-17)15-12(19)16-11(18)7-3-8(13)5-9(14)4-7/h3-5,10,17H,2,6H2,1H3,(H2,15,16,18,19).
What are the key properties of 3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide?
3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide has a molecular weight of 321.23 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 17162199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).