[4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid

C12H13NO3S2 — CID 90421488

IUPAC[4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid
SMILESCSC(=CC(=O)c1ccc(NC(=O)O)cc1)SC
InChIInChI=1S/C12H13NO3S2/c1-17-11(18-2)7-10(14)8-3-5-9(6-4-8)13-12(15)16/h3-7,13H,1-2H3,(H,15,16)
InChIKeyNNKIMSVZOGPZKX-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.53
Rot. Bonds5

About [4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid

[4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid (PubChem CID 90421488) has the molecular formula C12H13NO3S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is [4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid
PubChem CID90421488
Molecular FormulaC12H13NO3S2
Molecular Weight283.37 g/mol
Exact Mass283.03
IUPAC Name[4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid
SMILESCSC(=CC(=O)c1ccc(NC(=O)O)cc1)SC
InChIInChI=1S/C12H13NO3S2/c1-17-11(18-2)7-10(14)8-3-5-9(6-4-8)13-12(15)16/h3-7,13H,1-2H3,(H,15,16)
InChIKeyNNKIMSVZOGPZKX-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid 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-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
CID 2933446
(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 13238136
(E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one
CID 122386644
1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 53434068
(Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
CID 12884917
(4-propanoylphenyl)carbamic acid
CID 122623771
(Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 24835990
(Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 7256449
(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
CID 22305442
4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 1276376
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
[4-(ethylcarbamoyl)phenyl]carbamic acid;propane
CID 142227182

Frequently Asked Questions

What is the IUPAC name of [4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid?
The IUPAC name of [4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid (CID 90421488) is [4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid?
The canonical SMILES for [4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid is CSC(=CC(=O)c1ccc(NC(=O)O)cc1)SC.
What is the InChIKey of [4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid?
The InChIKey is NNKIMSVZOGPZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S2/c1-17-11(18-2)7-10(14)8-3-5-9(6-4-8)13-12(15)16/h3-7,13H,1-2H3,(H,15,16).
What are the key properties of [4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid?
[4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid has a molecular weight of 283.37 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid is sourced from PubChem (CID 90421488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).