3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide

C13H16ClN3OS — CID 104836650

IUPAC3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C13H16ClN3OS/c1-8(2)15-11(18)6-7-17-10-5-3-4-9(14)12(10)16-13(17)19/h3-5,8H,6-7H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyCLQRJSTYXVTPGR-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.27
Rot. Bonds4

About 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide

3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide (PubChem CID 104836650) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide
PubChem CID104836650
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C13H16ClN3OS/c1-8(2)15-11(18)6-7-17-10-5-3-4-9(14)12(10)16-13(17)19/h3-5,8H,6-7H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyCLQRJSTYXVTPGR-UHFFFAOYSA-N
XLogP3.27
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide?
The IUPAC name of 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide (CID 104836650) is 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide is CC(C)NC(=O)CCn1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide?
The InChIKey is CLQRJSTYXVTPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-8(2)15-11(18)6-7-17-10-5-3-4-9(14)12(10)16-13(17)19/h3-5,8H,6-7H2,1-2H3,(H,15,18)(H,16,19).
What are the key properties of 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide?
3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide has a molecular weight of 297.81 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide is sourced from PubChem (CID 104836650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).