3,4-dichloro-N-[2-(2-methylpropylcarbamothioylamino)ethyl]benzamide

C14H19Cl2N3OS — CID 165342477

IUPAC3,4-dichloro-N-[2-(2-methylpropylcarbamothioylamino)ethyl]benzamide
SMILESCC(C)CNC(=S)NCCNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2N3OS/c1-9(2)8-19-14(21)18-6-5-17-13(20)10-3-4-11(15)12(16)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,20)(H2,18,19,21)
InChIKeyRCBCCOTXXBENNI-UHFFFAOYSA-N
MW348.30 g/mol
LogP2.84
Rot. Bonds6

About 3,4-dichloro-N-[2-(2-methylpropylcarbamothioylamino)ethyl]benzamide

3,4-dichloro-N-[2-(2-methylpropylcarbamothioylamino)ethyl]benzamide (PubChem CID 165342477) has the molecular formula C14H19Cl2N3OS and a molecular weight of 348.30 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-(2-methylpropylcarbamothioylamino)ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-(2-methylpropylcarbamothioylamino)ethyl]benzamide
PubChem CID165342477
Molecular FormulaC14H19Cl2N3OS
Molecular Weight348.30 g/mol
Exact Mass347.06
IUPAC Name3,4-dichloro-N-[2-(2-methylpropylcarbamothioylamino)ethyl]benzamide
SMILESCC(C)CNC(=S)NCCNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2N3OS/c1-9(2)8-19-14(21)18-6-5-17-13(20)10-3-4-11(15)12(16)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,20)(H2,18,19,21)
InChIKeyRCBCCOTXXBENNI-UHFFFAOYSA-N
XLogP2.84
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[2-(2-hydroxypropylamino)ethyl]benzamide
CID 104593713
3,4-dichloro-N-(2-propan-2-yloxyethyl)benzamide
CID 110418217
3,4-dichloro-N-[3-(propan-2-ylamino)propyl]benzamide
CID 142594884
3-amino-4-chloro-N-(2-methylpropyl)benzamide
CID 838194
N-(3-bromo-2-methylpropyl)-3,4-dichlorobenzamide
CID 114313406
4-chloro-3-fluoro-N-(2-methylpropyl)benzamide
CID 103875490
N-(3-amino-2-methylpropyl)-3,4-dichlorobenzamide
CID 115267427
3,4-dichloro-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 27556673
N-(4-acetamidobutyl)-3,4-dichlorobenzamide
CID 110358538
3,4-dichloro-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 61246469
3,4-dichloro-N-[2-(diethylcarbamoylamino)ethyl]benzamide
CID 108570671
3,4-dichloro-N-[2-(ethylsulfonylamino)ethyl]benzamide
CID 38426855

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-(2-methylpropylcarbamothioylamino)ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-(2-methylpropylcarbamothioylamino)ethyl]benzamide (CID 165342477) is 3,4-dichloro-N-[2-(2-methylpropylcarbamothioylamino)ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-(2-methylpropylcarbamothioylamino)ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-(2-methylpropylcarbamothioylamino)ethyl]benzamide is CC(C)CNC(=S)NCCNC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-(2-methylpropylcarbamothioylamino)ethyl]benzamide?
The InChIKey is RCBCCOTXXBENNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3OS/c1-9(2)8-19-14(21)18-6-5-17-13(20)10-3-4-11(15)12(16)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,20)(H2,18,19,21).
What are the key properties of 3,4-dichloro-N-[2-(2-methylpropylcarbamothioylamino)ethyl]benzamide?
3,4-dichloro-N-[2-(2-methylpropylcarbamothioylamino)ethyl]benzamide has a molecular weight of 348.30 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-(2-methylpropylcarbamothioylamino)ethyl]benzamide is sourced from PubChem (CID 165342477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).