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'}

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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).