(carbamothioylamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

C7H16N6O2S — CID 174223405

IUPAC(carbamothioylamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESNC(=S)NOC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C7H16N6O2S/c8-4(2-1-3-12-6(9)10)5(14)15-13-7(11)16/h4H,1-3,8H2,(H4,9,10,12)(H3,11,13,16)/t4-/m0/s1
InChIKeyAOEBMHNSSKYWDV-BYPYZUCNSA-N
MW248.31 g/mol
LogP-2.34
Rot. Bonds5

About (carbamothioylamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

(carbamothioylamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (PubChem CID 174223405) has the molecular formula C7H16N6O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is (carbamothioylamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Name(carbamothioylamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
PubChem CID174223405
Molecular FormulaC7H16N6O2S
Molecular Weight248.31 g/mol
Exact Mass248.11
IUPAC Name(carbamothioylamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESNC(=S)NOC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C7H16N6O2S/c8-4(2-1-3-12-6(9)10)5(14)15-13-7(11)16/h4H,1-3,8H2,(H4,9,10,12)(H3,11,13,16)/t4-/m0/s1
InChIKeyAOEBMHNSSKYWDV-BYPYZUCNSA-N
XLogP-2.34
TPSA154.77 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 5-2.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

amino (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54278665
aminomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 139681753
acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 175503093
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
trideuteriomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 166484368
ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 45073230
ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate
CID 175283381
amino 2-amino-6-(diaminomethylideneamino)hexanoate
CID 174392232
(diamino(114C)methylideneamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54219477
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 7016373
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(4-amino-5-hydroxypentyl)guanidine
CID 154790102
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617

Frequently Asked Questions

What is the IUPAC name of (carbamothioylamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of (carbamothioylamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (CID 174223405) is (carbamothioylamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for (carbamothioylamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for (carbamothioylamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is NC(=S)NOC(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of (carbamothioylamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The InChIKey is AOEBMHNSSKYWDV-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H16N6O2S/c8-4(2-1-3-12-6(9)10)5(14)15-13-7(11)16/h4H,1-3,8H2,(H4,9,10,12)(H3,11,13,16)/t4-/m0/s1.
What are the key properties of (carbamothioylamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
(carbamothioylamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate has a molecular weight of 248.31 g/mol, XLogP of -2.34, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (carbamothioylamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 174223405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).