(2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate

C12H16Cl2N2S — CID 8776217

IUPAC(2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate
SMILESCCCC/N=C(\N)SCc1c(Cl)cccc1Cl
InChIInChI=1S/C12H16Cl2N2S/c1-2-3-7-16-12(15)17-8-9-10(13)5-4-6-11(9)14/h4-6H,2-3,7-8H2,1H3,(H2,15,16)
InChIKeyNTLJIJWOQPGLMN-UHFFFAOYSA-N
MW291.25 g/mol
LogP4.34
Rot. Bonds5

About (2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate

(2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate (PubChem CID 8776217) has the molecular formula C12H16Cl2N2S and a molecular weight of 291.25 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate
PubChem CID8776217
Molecular FormulaC12H16Cl2N2S
Molecular Weight291.25 g/mol
Exact Mass290.04
IUPAC Name(2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate
SMILESCCCC/N=C(\N)SCc1c(Cl)cccc1Cl
InChIInChI=1S/C12H16Cl2N2S/c1-2-3-7-16-12(15)17-8-9-10(13)5-4-6-11(9)14/h4-6H,2-3,7-8H2,1H3,(H2,15,16)
InChIKeyNTLJIJWOQPGLMN-UHFFFAOYSA-N
XLogP4.34
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]azanium
CID 3733113
(2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate
CID 8776074
(2,6-dichlorophenyl)methyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776421
ethyl N'-hexylcarbamimidothioate
CID 154136436
1,3-dichloro-2-(ethylsulfanylmethyl)benzene
CID 59881902
(2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate
CID 8775217
(2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775994
(2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile
CID 22302089
1-[2-(2,6-dichlorophenyl)ethyl]-2-propylguanidine;hydroiodide
CID 111078654
2-butyl-3-chloroaniline
CID 14012386
2-[2-(2,6-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 51131579
S-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate
CID 12816884

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate?
The IUPAC name of (2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate (CID 8776217) is (2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate?
The canonical SMILES for (2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate is CCCC/N=C(\N)SCc1c(Cl)cccc1Cl.
What is the InChIKey of (2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate?
The InChIKey is NTLJIJWOQPGLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2S/c1-2-3-7-16-12(15)17-8-9-10(13)5-4-6-11(9)14/h4-6H,2-3,7-8H2,1H3,(H2,15,16).
What are the key properties of (2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate?
(2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate has a molecular weight of 291.25 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate is sourced from PubChem (CID 8776217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).