(4-amino-2-methylbutan-2-yl)-ethylcarbamothioic S-acid

C8H18N2OS — CID 87228070

IUPAC(4-amino-2-methylbutan-2-yl)-ethylcarbamothioic S-acid
SMILESCCN(C(=O)S)C(C)(C)CCN
InChIInChI=1S/C8H18N2OS/c1-4-10(7(11)12)8(2,3)5-6-9/h4-6,9H2,1-3H3,(H,11,12)
InChIKeyZESFTJODOPERAD-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.49
Rot. Bonds4

About (4-amino-2-methylbutan-2-yl)-ethylcarbamothioic S-acid

(4-amino-2-methylbutan-2-yl)-ethylcarbamothioic S-acid (PubChem CID 87228070) has the molecular formula C8H18N2OS and a molecular weight of 190.31 g/mol. Its IUPAC name is (4-amino-2-methylbutan-2-yl)-ethylcarbamothioic S-acid.

Molecular Properties

Compound Name(4-amino-2-methylbutan-2-yl)-ethylcarbamothioic S-acid
PubChem CID87228070
Molecular FormulaC8H18N2OS
Molecular Weight190.31 g/mol
Exact Mass190.11
IUPAC Name(4-amino-2-methylbutan-2-yl)-ethylcarbamothioic S-acid
SMILESCCN(C(=O)S)C(C)(C)CCN
InChIInChI=1S/C8H18N2OS/c1-4-10(7(11)12)8(2,3)5-6-9/h4-6,9H2,1-3H3,(H,11,12)
InChIKeyZESFTJODOPERAD-UHFFFAOYSA-N
XLogP1.49
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.49
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'}

Analyze (4-amino-2-methylbutan-2-yl)-ethylcarbamothioic S-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-amino-N-tert-butyl-N-ethylacetamide
CID 82183887
4-amino-2,2-dimethylbutanamide
CID 23366310
2-[2-aminoethyl(ethyl)amino]-2-methylpropanoic acid
CID 63652155
pentyl(trichloromethyl)carbamothioic S-acid
CID 88778299
carbamothioic S-acid;diethylcarbamothioic S-acid;iron
CID 87359557
CID 174602065
CID 174602065
CID 172733213
CID 172733213
copper;diethylcarbamothioic S-acid
CID 175552190
10-amino-8,8-dimethyldecan-5-one
CID 116574751
6-amino-N-ethyl-4,4-dimethyl-N-propan-2-ylhexanamide
CID 65292760
6-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-4,4-dimethylhexanamide
CID 79379068
carbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid
CID 174538510

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methylbutan-2-yl)-ethylcarbamothioic S-acid?
The IUPAC name of (4-amino-2-methylbutan-2-yl)-ethylcarbamothioic S-acid (CID 87228070) is (4-amino-2-methylbutan-2-yl)-ethylcarbamothioic S-acid.
What is the SMILES notation for (4-amino-2-methylbutan-2-yl)-ethylcarbamothioic S-acid?
The canonical SMILES for (4-amino-2-methylbutan-2-yl)-ethylcarbamothioic S-acid is CCN(C(=O)S)C(C)(C)CCN.
What is the InChIKey of (4-amino-2-methylbutan-2-yl)-ethylcarbamothioic S-acid?
The InChIKey is ZESFTJODOPERAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS/c1-4-10(7(11)12)8(2,3)5-6-9/h4-6,9H2,1-3H3,(H,11,12).
What are the key properties of (4-amino-2-methylbutan-2-yl)-ethylcarbamothioic S-acid?
(4-amino-2-methylbutan-2-yl)-ethylcarbamothioic S-acid has a molecular weight of 190.31 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylbutan-2-yl)-ethylcarbamothioic S-acid is sourced from PubChem (CID 87228070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).