(2S)-6-(diaminomethylideneamino)-2-(2-sulfanylideneethylamino)hexanoic acid

C9H18N4O2S — CID 22853938

IUPAC(2S)-6-(diaminomethylideneamino)-2-(2-sulfanylideneethylamino)hexanoic acid
SMILESNC(N)=NCCCC[C@H](NCC=S)C(=O)O
InChIInChI=1S/C9H18N4O2S/c10-9(11)13-4-2-1-3-7(8(14)15)12-5-6-16/h6-7,12H,1-5H2,(H,14,15)(H4,10,11,13)/t7-/m0/s1
InChIKeyUWHIDNNCKHGECG-ZETCQYMHSA-N
MW246.34 g/mol
LogP-0.53
Rot. Bonds9

About (2S)-6-(diaminomethylideneamino)-2-(2-sulfanylideneethylamino)hexanoic acid

(2S)-6-(diaminomethylideneamino)-2-(2-sulfanylideneethylamino)hexanoic acid (PubChem CID 22853938) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is (2S)-6-(diaminomethylideneamino)-2-(2-sulfanylideneethylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(diaminomethylideneamino)-2-(2-sulfanylideneethylamino)hexanoic acid
PubChem CID22853938
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC Name(2S)-6-(diaminomethylideneamino)-2-(2-sulfanylideneethylamino)hexanoic acid
SMILESNC(N)=NCCCC[C@H](NCC=S)C(=O)O
InChIInChI=1S/C9H18N4O2S/c10-9(11)13-4-2-1-3-7(8(14)15)12-5-6-16/h6-7,12H,1-5H2,(H,14,15)(H4,10,11,13)/t7-/m0/s1
InChIKeyUWHIDNNCKHGECG-ZETCQYMHSA-N
XLogP-0.53
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(diaminomethylideneamino)-2-(fluoromethylamino)pentanoic acid
CID 88629347
(2S)-2-[2-[amino(azanyl)methylidene]hydrazinyl]-5-(diaminomethylideneamino)pentanoic acid
CID 54407523
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
(2S)-5-(diaminomethylideneamino)-2-(pentylamino)pentanoic acid
CID 87921702
(2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid
CID 173147392
16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid
CID 91121577
5-(diaminomethylideneamino)-2-(hexylamino)pentanoic acid
CID 19382481
(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid
CID 175735007
(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383
(2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 173073203
(2S)-5-(diaminomethylideneamino)-2-(sulfamoylamino)pentanoic acid
CID 71660635

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(diaminomethylideneamino)-2-(2-sulfanylideneethylamino)hexanoic acid?
The IUPAC name of (2S)-6-(diaminomethylideneamino)-2-(2-sulfanylideneethylamino)hexanoic acid (CID 22853938) is (2S)-6-(diaminomethylideneamino)-2-(2-sulfanylideneethylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-(diaminomethylideneamino)-2-(2-sulfanylideneethylamino)hexanoic acid?
The canonical SMILES for (2S)-6-(diaminomethylideneamino)-2-(2-sulfanylideneethylamino)hexanoic acid is NC(N)=NCCCC[C@H](NCC=S)C(=O)O.
What is the InChIKey of (2S)-6-(diaminomethylideneamino)-2-(2-sulfanylideneethylamino)hexanoic acid?
The InChIKey is UWHIDNNCKHGECG-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N4O2S/c10-9(11)13-4-2-1-3-7(8(14)15)12-5-6-16/h6-7,12H,1-5H2,(H,14,15)(H4,10,11,13)/t7-/m0/s1.
What are the key properties of (2S)-6-(diaminomethylideneamino)-2-(2-sulfanylideneethylamino)hexanoic acid?
(2S)-6-(diaminomethylideneamino)-2-(2-sulfanylideneethylamino)hexanoic acid has a molecular weight of 246.34 g/mol, XLogP of -0.53, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(diaminomethylideneamino)-2-(2-sulfanylideneethylamino)hexanoic acid is sourced from PubChem (CID 22853938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).