(3-methylsulfanylphenyl)carbamothioic S-acid

C8H9NOS2 — CID 154169667

IUPAC(3-methylsulfanylphenyl)carbamothioic S-acid
SMILESCSc1cccc(NC(=O)S)c1
InChIInChI=1S/C8H9NOS2/c1-12-7-4-2-3-6(5-7)9-8(10)11/h2-5H,1H3,(H2,9,10,11)
InChIKeyYQHBERIYNLYEMR-UHFFFAOYSA-N
MW199.30 g/mol
LogP2.87
Rot. Bonds2

About (3-methylsulfanylphenyl)carbamothioic S-acid

(3-methylsulfanylphenyl)carbamothioic S-acid (PubChem CID 154169667) has the molecular formula C8H9NOS2 and a molecular weight of 199.30 g/mol. Its IUPAC name is (3-methylsulfanylphenyl)carbamothioic S-acid.

Molecular Properties

Compound Name(3-methylsulfanylphenyl)carbamothioic S-acid
PubChem CID154169667
Molecular FormulaC8H9NOS2
Molecular Weight199.30 g/mol
Exact Mass199.01
IUPAC Name(3-methylsulfanylphenyl)carbamothioic S-acid
SMILESCSc1cccc(NC(=O)S)c1
InChIInChI=1S/C8H9NOS2/c1-12-7-4-2-3-6(5-7)9-8(10)11/h2-5H,1H3,(H2,9,10,11)
InChIKeyYQHBERIYNLYEMR-UHFFFAOYSA-N
XLogP2.87
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylsulfanylphenyl)-2-sulfanylacetamide
CID 54336720
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
(2S)-2-methylsulfanyl-N-(3-methylsulfanylphenyl)propanamide
CID 38886217
2-isocyano-N-(3-methylsulfanylphenyl)acetamide
CID 108814742
2-methyl-2-(methylamino)-N-(3-methylsulfanylphenyl)propanamide
CID 62834107
1-(3,5-dichlorophenyl)-3-(3-methylsulfanylphenyl)urea
CID 127577317
(2E)-2-hydroxyimino-N-(3-methylsulfanylphenyl)acetamide
CID 10443095
6-chloro-N-(3-methylsulfanylphenyl)pyridazine-3-carboxamide
CID 54927218
4-(3-methylsulfanylanilino)-4-oxobutanoate
CID 4085618
1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489029
2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764
2-methyl-N-(3-methylsulfanylphenyl)benzamide
CID 836481

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfanylphenyl)carbamothioic S-acid?
The IUPAC name of (3-methylsulfanylphenyl)carbamothioic S-acid (CID 154169667) is (3-methylsulfanylphenyl)carbamothioic S-acid.
What is the SMILES notation for (3-methylsulfanylphenyl)carbamothioic S-acid?
The canonical SMILES for (3-methylsulfanylphenyl)carbamothioic S-acid is CSc1cccc(NC(=O)S)c1.
What is the InChIKey of (3-methylsulfanylphenyl)carbamothioic S-acid?
The InChIKey is YQHBERIYNLYEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS2/c1-12-7-4-2-3-6(5-7)9-8(10)11/h2-5H,1H3,(H2,9,10,11).
What are the key properties of (3-methylsulfanylphenyl)carbamothioic S-acid?
(3-methylsulfanylphenyl)carbamothioic S-acid has a molecular weight of 199.30 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfanylphenyl)carbamothioic S-acid is sourced from PubChem (CID 154169667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).