2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide

C11H14ClN3OS — CID 114233793

IUPAC2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide
SMILES[H]/N=C(\N)c1ccc(SCC(=O)N(C)C)cc1Cl
InChIInChI=1S/C11H14ClN3OS/c1-15(2)10(16)6-17-7-3-4-8(11(13)14)9(12)5-7/h3-5H,6H2,1-2H3,(H3,13,14)
InChIKeySBMKZSYMXGQCED-UHFFFAOYSA-N
MW271.77 g/mol
LogP1.80
Rot. Bonds4

About 2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide

2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide (PubChem CID 114233793) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is 2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide
PubChem CID114233793
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide
SMILES[H]/N=C(\N)c1ccc(SCC(=O)N(C)C)cc1Cl
InChIInChI=1S/C11H14ClN3OS/c1-15(2)10(16)6-17-7-3-4-8(11(13)14)9(12)5-7/h3-5H,6H2,1-2H3,(H3,13,14)
InChIKeySBMKZSYMXGQCED-UHFFFAOYSA-N
XLogP1.80
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-amino-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide
CID 79150403
2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide
CID 66114956
2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide
CID 114234761
2-chloro-4-[2-hydroxyethyl(methyl)amino]benzenecarboximidamide
CID 62948368
2-chloro-4-[methyl(propyl)amino]benzenecarboximidamide
CID 62947859
2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid
CID 12993801
2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 62948556
2-chloro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarboximidamide
CID 63207722
2-chloro-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 62947687
2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide
CID 113499629
4-(3-bromophenyl)sulfanyl-2-chlorobenzenecarboximidamide
CID 55152641
2-chloro-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide
CID 79387914

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide?
The IUPAC name of 2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide (CID 114233793) is 2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide.
What is the SMILES notation for 2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide?
The canonical SMILES for 2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide is [H]/N=C(\N)c1ccc(SCC(=O)N(C)C)cc1Cl.
What is the InChIKey of 2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide?
The InChIKey is SBMKZSYMXGQCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c1-15(2)10(16)6-17-7-3-4-8(11(13)14)9(12)5-7/h3-5H,6H2,1-2H3,(H3,13,14).
What are the key properties of 2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide?
2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide has a molecular weight of 271.77 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide is sourced from PubChem (CID 114233793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).