N-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N'-methylcarbamimidoyl chloride

C8H13ClN2S — CID 143559431

IUPACN-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N'-methylcarbamimidoyl chloride
SMILESC/N=C(\Cl)NC1SC(C)=CC1C
InChIInChI=1S/C8H13ClN2S/c1-5-4-6(2)12-7(5)11-8(9)10-3/h4-5,7H,1-3H3,(H,10,11)
InChIKeySVVLJKQMPKTZJF-UHFFFAOYSA-N
MW204.73 g/mol
LogP2.41
Rot. Bonds1

About N-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N'-methylcarbamimidoyl chloride

N-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N'-methylcarbamimidoyl chloride (PubChem CID 143559431) has the molecular formula C8H13ClN2S and a molecular weight of 204.73 g/mol. Its IUPAC name is N-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N'-methylcarbamimidoyl chloride.

Molecular Properties

Compound NameN-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N'-methylcarbamimidoyl chloride
PubChem CID143559431
Molecular FormulaC8H13ClN2S
Molecular Weight204.73 g/mol
Exact Mass204.05
IUPAC NameN-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N'-methylcarbamimidoyl chloride
SMILESC/N=C(\Cl)NC1SC(C)=CC1C
InChIInChI=1S/C8H13ClN2S/c1-5-4-6(2)12-7(5)11-8(9)10-3/h4-5,7H,1-3H3,(H,10,11)
InChIKeySVVLJKQMPKTZJF-UHFFFAOYSA-N
XLogP2.41
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.73
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N'-methylcarbamimidoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N'-methylcarbamimidoyl chloride?
The IUPAC name of N-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N'-methylcarbamimidoyl chloride (CID 143559431) is N-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N'-methylcarbamimidoyl chloride.
What is the SMILES notation for N-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N'-methylcarbamimidoyl chloride?
The canonical SMILES for N-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N'-methylcarbamimidoyl chloride is C/N=C(\Cl)NC1SC(C)=CC1C.
What is the InChIKey of N-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N'-methylcarbamimidoyl chloride?
The InChIKey is SVVLJKQMPKTZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2S/c1-5-4-6(2)12-7(5)11-8(9)10-3/h4-5,7H,1-3H3,(H,10,11).
What are the key properties of N-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N'-methylcarbamimidoyl chloride?
N-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N'-methylcarbamimidoyl chloride has a molecular weight of 204.73 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N'-methylcarbamimidoyl chloride is sourced from PubChem (CID 143559431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).