(2-amino-2-sulfanylideneethyl)-[2-(tert-butylamino)-2-oxoethyl]-methylazanium

C9H20N3OS+ — CID 7129465

IUPAC(2-amino-2-sulfanylideneethyl)-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NC(C)(C)C)CC(N)=S
InChIInChI=1S/C9H19N3OS/c1-9(2,3)11-8(13)6-12(4)5-7(10)14/h5-6H2,1-4H3,(H2,10,14)(H,11,13)/p+1
InChIKeyQQRIGBCPZQDAFB-UHFFFAOYSA-O
MW218.35 g/mol
LogP-1.30
Rot. Bonds4

About (2-amino-2-sulfanylideneethyl)-[2-(tert-butylamino)-2-oxoethyl]-methylazanium

(2-amino-2-sulfanylideneethyl)-[2-(tert-butylamino)-2-oxoethyl]-methylazanium (PubChem CID 7129465) has the molecular formula C9H20N3OS+ and a molecular weight of 218.35 g/mol. Its IUPAC name is (2-amino-2-sulfanylideneethyl)-[2-(tert-butylamino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(2-amino-2-sulfanylideneethyl)-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
PubChem CID7129465
Molecular FormulaC9H20N3OS+
Molecular Weight218.35 g/mol
Exact Mass218.13
IUPAC Name(2-amino-2-sulfanylideneethyl)-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NC(C)(C)C)CC(N)=S
InChIInChI=1S/C9H19N3OS/c1-9(2,3)11-8(13)6-12(4)5-7(10)14/h5-6H2,1-4H3,(H2,10,14)(H,11,13)/p+1
InChIKeyQQRIGBCPZQDAFB-UHFFFAOYSA-O
XLogP-1.30
TPSA59.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.35
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[4-(carbamothioylmethyl)piperazin-1-yl]acetamide
CID 7131336
Acetamide, N-tert-butyl-2-(diethylamino)-, hydrochloride
CID 60441
2-[(carbamothioylmethyl)(methyl)amino]-N-(propan-2-yl)acetamide
CID 7131202
N-tert-butyl-2-(ethylamino)acetamide hydrochloride
CID 16243470
N-tert-butyl-2-(diethylamino)acetamide
CID 60442
N-tert-butyl-2-(ethylamino)acetamide
CID 2402676
N-tert-butyl-2-[(carbamothioylmethyl)(methyl)amino]acetamide
CID 4962723
N-[1-(dimethylamino)-2-methyl-1-sulfanylidenepropan-2-yl]acetamide
CID 13583988
N-tert-butyl-2-(tert-butylamino)acetamide
CID 12566521
N-tert-butyl-2-(propan-2-ylamino)acetamide
CID 20119746
N-tert-butyl-2-[2-(dimethylamino)ethylamino]acetamide
CID 20795013
N-tert-butyl-2-(propylamino)acetamide
CID 28586293

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-sulfanylideneethyl)-[2-(tert-butylamino)-2-oxoethyl]-methylazanium?
The IUPAC name of (2-amino-2-sulfanylideneethyl)-[2-(tert-butylamino)-2-oxoethyl]-methylazanium (CID 7129465) is (2-amino-2-sulfanylideneethyl)-[2-(tert-butylamino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (2-amino-2-sulfanylideneethyl)-[2-(tert-butylamino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (2-amino-2-sulfanylideneethyl)-[2-(tert-butylamino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)NC(C)(C)C)CC(N)=S.
What is the InChIKey of (2-amino-2-sulfanylideneethyl)-[2-(tert-butylamino)-2-oxoethyl]-methylazanium?
The InChIKey is QQRIGBCPZQDAFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19N3OS/c1-9(2,3)11-8(13)6-12(4)5-7(10)14/h5-6H2,1-4H3,(H2,10,14)(H,11,13)/p+1.
What are the key properties of (2-amino-2-sulfanylideneethyl)-[2-(tert-butylamino)-2-oxoethyl]-methylazanium?
(2-amino-2-sulfanylideneethyl)-[2-(tert-butylamino)-2-oxoethyl]-methylazanium has a molecular weight of 218.35 g/mol, XLogP of -1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-sulfanylideneethyl)-[2-(tert-butylamino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 7129465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).