(4-chlorophenyl)methylsulfanylcarbamoylazanium chloride

C8H10Cl2N2OS — CID 135590435

IUPAC(4-chlorophenyl)methylsulfanylcarbamoylazanium chloride
SMILES[Cl-].[NH3+]C(=O)NSCc1ccc(Cl)cc1
InChIInChI=1S/C8H9ClN2OS.ClH/c9-7-3-1-6(2-4-7)5-13-11-8(10)12;/h1-4H,5H2,(H3,10,11,12);1H
InChIKeyIDTSKOYDSOKSFG-UHFFFAOYSA-N
MW253.15 g/mol
LogP-1.56
Rot. Bonds3

About (4-chlorophenyl)methylsulfanylcarbamoylazanium chloride

(4-chlorophenyl)methylsulfanylcarbamoylazanium chloride (PubChem CID 135590435) has the molecular formula C8H10Cl2N2OS and a molecular weight of 253.15 g/mol. Its IUPAC name is (4-chlorophenyl)methylsulfanylcarbamoylazanium chloride.

Molecular Properties

Compound Name(4-chlorophenyl)methylsulfanylcarbamoylazanium chloride
PubChem CID135590435
Molecular FormulaC8H10Cl2N2OS
Molecular Weight253.15 g/mol
Exact Mass251.99
IUPAC Name(4-chlorophenyl)methylsulfanylcarbamoylazanium chloride
SMILES[Cl-].[NH3+]C(=O)NSCc1ccc(Cl)cc1
InChIInChI=1S/C8H9ClN2OS.ClH/c9-7-3-1-6(2-4-7)5-13-11-8(10)12;/h1-4H,5H2,(H3,10,11,12);1H
InChIKeyIDTSKOYDSOKSFG-UHFFFAOYSA-N
XLogP-1.56
TPSA56.74 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 5-1.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[(4-chlorophenyl)methyl] chloromethanethioate
CID 57244633
S-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate
CID 11141226
(4-chlorophenyl)methyl thiohypochlorite
CID 57103251
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
N-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]acetamide
CID 71199638
2-[(4-chlorophenyl)methylsulfonyl]-N-ethylacetamide
CID 17225149
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 80750189
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-chloroprop-2-enyl)acetamide
CID 115637013
2-(4-chlorophenyl)acetate
CID 5460378
1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one
CID 114790785
2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid
CID 114790026

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methylsulfanylcarbamoylazanium chloride?
The IUPAC name of (4-chlorophenyl)methylsulfanylcarbamoylazanium chloride (CID 135590435) is (4-chlorophenyl)methylsulfanylcarbamoylazanium chloride.
What is the SMILES notation for (4-chlorophenyl)methylsulfanylcarbamoylazanium chloride?
The canonical SMILES for (4-chlorophenyl)methylsulfanylcarbamoylazanium chloride is [Cl-].[NH3+]C(=O)NSCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methylsulfanylcarbamoylazanium chloride?
The InChIKey is IDTSKOYDSOKSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2OS.ClH/c9-7-3-1-6(2-4-7)5-13-11-8(10)12;/h1-4H,5H2,(H3,10,11,12);1H.
What are the key properties of (4-chlorophenyl)methylsulfanylcarbamoylazanium chloride?
(4-chlorophenyl)methylsulfanylcarbamoylazanium chloride has a molecular weight of 253.15 g/mol, XLogP of -1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methylsulfanylcarbamoylazanium chloride is sourced from PubChem (CID 135590435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).