carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate

C19H32N2O4S2 — CID 146314690

IUPACcarbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate
SMILESCCN(CC)C(=O)S.CCOC(=O)C(c1ccccc1)C(C)C.NC(=O)S
InChIInChI=1S/C13H18O2.C5H11NOS.CH3NOS/c1-4-15-13(14)12(10(2)3)11-8-6-5-7-9-11;1-3-6(4-2)5(7)8;2-1(3)4/h5-10,12H,4H2,1-3H3;3-4H2,1-2H3,(H,7,8);(H3,2,3,4)
InChIKeyUJLNHEZUIRNTRP-UHFFFAOYSA-N
MW416.61 g/mol
LogP4.36
Rot. Bonds6

About carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate

carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate (PubChem CID 146314690) has the molecular formula C19H32N2O4S2 and a molecular weight of 416.61 g/mol. Its IUPAC name is carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate.

Molecular Properties

Compound Namecarbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate
PubChem CID146314690
Molecular FormulaC19H32N2O4S2
Molecular Weight416.61 g/mol
Exact Mass416.18
IUPAC Namecarbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate
SMILESCCN(CC)C(=O)S.CCOC(=O)C(c1ccccc1)C(C)C.NC(=O)S
InChIInChI=1S/C13H18O2.C5H11NOS.CH3NOS/c1-4-15-13(14)12(10(2)3)11-8-6-5-7-9-11;1-3-6(4-2)5(7)8;2-1(3)4/h5-10,12H,4H2,1-3H3;3-4H2,1-2H3,(H,7,8);(H3,2,3,4)
InChIKeyUJLNHEZUIRNTRP-UHFFFAOYSA-N
XLogP4.36
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate 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

carbamothioic S-acid;diethylcarbamothioic S-acid;2-phenylpropan-2-amine
CID 88595563
ethyl 2-(diethylcarbamoyloxy)-2-phenylacetate
CID 122517611
ethyl 3-(dimethylamino)-2-phenylhept-4-enoate
CID 154230488
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate
CID 169440158
(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate
CID 18381033
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
diethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate
CID 14241585
ethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride
CID 175493317
carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene
CID 174345496
bis(carbamothioic S-acid);cumene
CID 87644989

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate?
The IUPAC name of carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate (CID 146314690) is carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate.
What is the SMILES notation for carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate?
The canonical SMILES for carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate is CCN(CC)C(=O)S.CCOC(=O)C(c1ccccc1)C(C)C.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate?
The InChIKey is UJLNHEZUIRNTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C5H11NOS.CH3NOS/c1-4-15-13(14)12(10(2)3)11-8-6-5-7-9-11;1-3-6(4-2)5(7)8;2-1(3)4/h5-10,12H,4H2,1-3H3;3-4H2,1-2H3,(H,7,8);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate?
carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate has a molecular weight of 416.61 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate is sourced from PubChem (CID 146314690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).