2-(oxan-2-yloxy)ethyl N-(diaminomethylidene)carbamimidothioate

C9H18N4O2S — CID 83083051

IUPAC2-(oxan-2-yloxy)ethyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCCOC1CCCCO1
InChIInChI=1S/C9H18N4O2S/c10-8(11)13-9(12)16-6-5-15-7-3-1-2-4-14-7/h7H,1-6H2,(H5,10,11,12,13)
InChIKeyFJMHBCKGILPZLQ-UHFFFAOYSA-N
MW246.34 g/mol
LogP0.47
Rot. Bonds4

About 2-(oxan-2-yloxy)ethyl N-(diaminomethylidene)carbamimidothioate

2-(oxan-2-yloxy)ethyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083051) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-(oxan-2-yloxy)ethyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name2-(oxan-2-yloxy)ethyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83083051
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC Name2-(oxan-2-yloxy)ethyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCCOC1CCCCO1
InChIInChI=1S/C9H18N4O2S/c10-8(11)13-9(12)16-6-5-15-7-3-1-2-4-14-7/h7H,1-6H2,(H5,10,11,12,13)
InChIKeyFJMHBCKGILPZLQ-UHFFFAOYSA-N
XLogP0.47
TPSA106.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-(oxetan-2-yloxy)ethylsulfanyl]ethylsulfanyl]ethoxy]oxane
CID 142135457
2-(oxan-2-yloxy)ethyl carbamate
CID 22442425
5-[(2S)-oxan-2-yl]oxypent-2-yn-1-ol
CID 99460007
2-[10-(oxan-2-yloxy)dec-5-ynoxy]oxane
CID 86101996
cyclopropylmethyl N-(diaminomethylidene)carbamimidothioate
CID 83082831
2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid
CID 61369469
2-[3-[3-[3-(oxan-2-yloxy)propylsulfanyl]propylsulfanyl]propoxy]oxane
CID 20633393
ethane;2-(oxan-2-yloxy)ethanol
CID 143259213
8-(oxan-2-yloxy)oct-2-yn-1-ol
CID 20521626
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
12-(oxan-2-yloxy)dodecan-1-amine
CID 170028710
2-[2-(oxan-2-yloxy)ethylsulfanyl]propanoic acid
CID 61369660

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yloxy)ethyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of 2-(oxan-2-yloxy)ethyl N-(diaminomethylidene)carbamimidothioate (CID 83083051) is 2-(oxan-2-yloxy)ethyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for 2-(oxan-2-yloxy)ethyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for 2-(oxan-2-yloxy)ethyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCCOC1CCCCO1.
What is the InChIKey of 2-(oxan-2-yloxy)ethyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is FJMHBCKGILPZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c10-8(11)13-9(12)16-6-5-15-7-3-1-2-4-14-7/h7H,1-6H2,(H5,10,11,12,13).
What are the key properties of 2-(oxan-2-yloxy)ethyl N-(diaminomethylidene)carbamimidothioate?
2-(oxan-2-yloxy)ethyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 246.34 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yloxy)ethyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).