[2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate

C6H13N3OS — CID 65212140

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)NC(C)C
InChIInChI=1S/C6H13N3OS/c1-4(2)9-5(10)3-11-6(7)8/h4H,3H2,1-2H3,(H3,7,8)(H,9,10)
InChIKeySCJCUVBHMTYRBL-UHFFFAOYSA-N
MW175.26 g/mol
LogP0.14
Rot. Bonds3

About [2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate

[2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate (PubChem CID 65212140) has the molecular formula C6H13N3OS and a molecular weight of 175.26 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate
PubChem CID65212140
Molecular FormulaC6H13N3OS
Molecular Weight175.26 g/mol
Exact Mass175.08
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)NC(C)C
InChIInChI=1S/C6H13N3OS/c1-4(2)9-5(10)3-11-6(7)8/h4H,3H2,1-2H3,(H3,7,8)(H,9,10)
InChIKeySCJCUVBHMTYRBL-UHFFFAOYSA-N
XLogP0.14
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(pentan-2-ylamino)ethyl] carbamimidothioate
CID 60642003
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate
CID 40712388
S-[2-oxo-2-(propan-2-ylamino)ethyl] ethanethioate
CID 58731472
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate
CID 60641794
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate
CID 65211793
2-(2-carbamimidoyl-6-methylphenyl)sulfanyl-N-propan-2-ylacetamide
CID 114233763
[2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate
CID 60642033
2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propan-2-ylamino)propanamide
CID 114234454
2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 28586640
2-tert-butylsulfanyl-N-propan-2-ylacetamide
CID 126656909
[2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride
CID 44783898
[2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate
CID 60641795

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate (CID 65212140) is [2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)NC(C)C.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate?
The InChIKey is SCJCUVBHMTYRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3OS/c1-4(2)9-5(10)3-11-6(7)8/h4H,3H2,1-2H3,(H3,7,8)(H,9,10).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate?
[2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate has a molecular weight of 175.26 g/mol, XLogP of 0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate is sourced from PubChem (CID 65212140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).