(2-amino-2-sulfanylideneethyl)-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C8H18N3OS+ — CID 7131201

IUPAC(2-amino-2-sulfanylideneethyl)-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC(C)NC(=O)C[NH+](C)CC(N)=S
InChIInChI=1S/C8H17N3OS/c1-6(2)10-8(12)5-11(3)4-7(9)13/h6H,4-5H2,1-3H3,(H2,9,13)(H,10,12)/p+1
InChIKeyKSMSNGZEFGPFCP-UHFFFAOYSA-O
MW204.32 g/mol
LogP-1.69
Rot. Bonds5

About (2-amino-2-sulfanylideneethyl)-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

(2-amino-2-sulfanylideneethyl)-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 7131201) has the molecular formula C8H18N3OS+ and a molecular weight of 204.32 g/mol. Its IUPAC name is (2-amino-2-sulfanylideneethyl)-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Name(2-amino-2-sulfanylideneethyl)-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID7131201
Molecular FormulaC8H18N3OS+
Molecular Weight204.32 g/mol
Exact Mass204.12
IUPAC Name(2-amino-2-sulfanylideneethyl)-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC(C)NC(=O)C[NH+](C)CC(N)=S
InChIInChI=1S/C8H17N3OS/c1-6(2)10-8(12)5-11(3)4-7(9)13/h6H,4-5H2,1-3H3,(H2,9,13)(H,10,12)/p+1
InChIKeyKSMSNGZEFGPFCP-UHFFFAOYSA-O
XLogP-1.69
TPSA59.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 5-1.69
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,N'-diisopropyloxamide
CID 245845
2-[(carbamothioylmethyl)(methyl)amino]-N-(propan-2-yl)acetamide
CID 7131202
N-(Propan-2-yl)-2-({[(propan-2-yl)carbamoyl]methyl}amino)acetamide
CID 28819415
2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 54998053
N-(2-amino-2-sulfanylideneethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)oxamide
CID 55009292
2-[(2-amino-2-sulfanylideneethyl)-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 60729711
2-[(2-amino-2-sulfanylideneethyl)-propylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 61879637
2-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 61888725
2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 63223918
2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 63341742
2-[(2-carbamothioyl-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide
CID 103368624
2-[(2-carbamothioyl-3,3,3-trifluoropropyl)-methylamino]-N-propan-2-ylacetamide
CID 113807820

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-sulfanylideneethyl)-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of (2-amino-2-sulfanylideneethyl)-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 7131201) is (2-amino-2-sulfanylideneethyl)-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for (2-amino-2-sulfanylideneethyl)-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for (2-amino-2-sulfanylideneethyl)-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CC(C)NC(=O)C[NH+](C)CC(N)=S.
What is the InChIKey of (2-amino-2-sulfanylideneethyl)-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is KSMSNGZEFGPFCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17N3OS/c1-6(2)10-8(12)5-11(3)4-7(9)13/h6H,4-5H2,1-3H3,(H2,9,13)(H,10,12)/p+1.
What are the key properties of (2-amino-2-sulfanylideneethyl)-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
(2-amino-2-sulfanylideneethyl)-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 204.32 g/mol, XLogP of -1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-sulfanylideneethyl)-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 7131201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).