carbamothioic S-acid;O-[N-ethyl-N'-(4-hydroxyphenyl)-N-methylcarbamimidoyl] N,N-dimethylcarbamothioate;hydrochloride

C14H23ClN4O3S2 — CID 88831372

IUPACcarbamothioic S-acid;O-[N-ethyl-N'-(4-hydroxyphenyl)-N-methylcarbamimidoyl] N,N-dimethylcarbamothioate;hydrochloride
SMILESCCN(C)/C(=N/c1ccc(O)cc1)OC(=S)N(C)C.Cl.NC(=O)S
InChIInChI=1S/C13H19N3O2S.CH3NOS.ClH/c1-5-16(4)12(18-13(19)15(2)3)14-10-6-8-11(17)9-7-10;2-1(3)4;/h6-9,17H,5H2,1-4H3;(H3,2,3,4);1H/b14-12-;;
InChIKeyVLBYOGQVYDSFEL-NEKXZPCZSA-N
MW394.95 g/mol
LogP2.61
Rot. Bonds2

About carbamothioic S-acid;O-[N-ethyl-N'-(4-hydroxyphenyl)-N-methylcarbamimidoyl] N,N-dimethylcarbamothioate;hydrochloride

carbamothioic S-acid;O-[N-ethyl-N'-(4-hydroxyphenyl)-N-methylcarbamimidoyl] N,N-dimethylcarbamothioate;hydrochloride (PubChem CID 88831372) has the molecular formula C14H23ClN4O3S2 and a molecular weight of 394.95 g/mol. Its IUPAC name is carbamothioic S-acid;O-[N-ethyl-N'-(4-hydroxyphenyl)-N-methylcarbamimidoyl] N,N-dimethylcarbamothioate;hydrochloride.

Molecular Properties

Compound Namecarbamothioic S-acid;O-[N-ethyl-N'-(4-hydroxyphenyl)-N-methylcarbamimidoyl] N,N-dimethylcarbamothioate;hydrochloride
PubChem CID88831372
Molecular FormulaC14H23ClN4O3S2
Molecular Weight394.95 g/mol
Exact Mass394.09
IUPAC Namecarbamothioic S-acid;O-[N-ethyl-N'-(4-hydroxyphenyl)-N-methylcarbamimidoyl] N,N-dimethylcarbamothioate;hydrochloride
SMILESCCN(C)/C(=N/c1ccc(O)cc1)OC(=S)N(C)C.Cl.NC(=O)S
InChIInChI=1S/C13H19N3O2S.CH3NOS.ClH/c1-5-16(4)12(18-13(19)15(2)3)14-10-6-8-11(17)9-7-10;2-1(3)4;/h6-9,17H,5H2,1-4H3;(H3,2,3,4);1H/b14-12-;;
InChIKeyVLBYOGQVYDSFEL-NEKXZPCZSA-N
XLogP2.61
TPSA91.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze carbamothioic S-acid;O-[N-ethyl-N'-(4-hydroxyphenyl)-N-methylcarbamimidoyl] N,N-dimethylcarbamothioate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-[N-ethyl-N'-(4-hydroxyphenyl)-N-methylcarbamimidoyl] N,N-dimethylcarbamothioate;hydrochloride?
The IUPAC name of carbamothioic S-acid;O-[N-ethyl-N'-(4-hydroxyphenyl)-N-methylcarbamimidoyl] N,N-dimethylcarbamothioate;hydrochloride (CID 88831372) is carbamothioic S-acid;O-[N-ethyl-N'-(4-hydroxyphenyl)-N-methylcarbamimidoyl] N,N-dimethylcarbamothioate;hydrochloride.
What is the SMILES notation for carbamothioic S-acid;O-[N-ethyl-N'-(4-hydroxyphenyl)-N-methylcarbamimidoyl] N,N-dimethylcarbamothioate;hydrochloride?
The canonical SMILES for carbamothioic S-acid;O-[N-ethyl-N'-(4-hydroxyphenyl)-N-methylcarbamimidoyl] N,N-dimethylcarbamothioate;hydrochloride is CCN(C)/C(=N/c1ccc(O)cc1)OC(=S)N(C)C.Cl.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-[N-ethyl-N'-(4-hydroxyphenyl)-N-methylcarbamimidoyl] N,N-dimethylcarbamothioate;hydrochloride?
The InChIKey is VLBYOGQVYDSFEL-NEKXZPCZSA-N. The full InChI is InChI=1S/C13H19N3O2S.CH3NOS.ClH/c1-5-16(4)12(18-13(19)15(2)3)14-10-6-8-11(17)9-7-10;2-1(3)4;/h6-9,17H,5H2,1-4H3;(H3,2,3,4);1H/b14-12-;;.
What are the key properties of carbamothioic S-acid;O-[N-ethyl-N'-(4-hydroxyphenyl)-N-methylcarbamimidoyl] N,N-dimethylcarbamothioate;hydrochloride?
carbamothioic S-acid;O-[N-ethyl-N'-(4-hydroxyphenyl)-N-methylcarbamimidoyl] N,N-dimethylcarbamothioate;hydrochloride has a molecular weight of 394.95 g/mol, XLogP of 2.61, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-[N-ethyl-N'-(4-hydroxyphenyl)-N-methylcarbamimidoyl] N,N-dimethylcarbamothioate;hydrochloride is sourced from PubChem (CID 88831372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).