2-amino-N-(benzenesulfinyl)-5-(diaminomethylideneamino)pentanamide

C12H19N5O2S — CID 134416273

IUPAC2-amino-N-(benzenesulfinyl)-5-(diaminomethylideneamino)pentanamide
SMILESNC(N)=NCCCC(N)C(=O)NS(=O)c1ccccc1
InChIInChI=1S/C12H19N5O2S/c13-10(7-4-8-16-12(14)15)11(18)17-20(19)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,13H2,(H,17,18)(H4,14,15,16)
InChIKeyDNZABGXLBSLRIH-UHFFFAOYSA-N
MW297.38 g/mol
LogP-0.79
Rot. Bonds7

About 2-amino-N-(benzenesulfinyl)-5-(diaminomethylideneamino)pentanamide

2-amino-N-(benzenesulfinyl)-5-(diaminomethylideneamino)pentanamide (PubChem CID 134416273) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-amino-N-(benzenesulfinyl)-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name2-amino-N-(benzenesulfinyl)-5-(diaminomethylideneamino)pentanamide
PubChem CID134416273
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name2-amino-N-(benzenesulfinyl)-5-(diaminomethylideneamino)pentanamide
SMILESNC(N)=NCCCC(N)C(=O)NS(=O)c1ccccc1
InChIInChI=1S/C12H19N5O2S/c13-10(7-4-8-16-12(14)15)11(18)17-20(19)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,13H2,(H,17,18)(H4,14,15,16)
InChIKeyDNZABGXLBSLRIH-UHFFFAOYSA-N
XLogP-0.79
TPSA136.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
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

(2S)-2-amino-5-(diaminomethylideneamino)-N-(2-phenylpropan-2-yl)pentanamide
CID 139896055
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
(2S)-2-amino-4-methyl-N-[(R)-phenylsulfinyl]pentanamide;(2S)-2-amino-4-methyl-N-[(S)-phenylsulfinyl]pentanamide
CID 158890382
phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 139830278
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10205893
(2S)-2-amino-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoic acid
CID 87289489
[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]urea
CID 54323460
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide
CID 175262539
(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 175717157
2-amino-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide;hydron;chloride
CID 74765110
2-amino-5-(diaminomethylideneamino)-N-[2,6-di(propan-2-yl)phenyl]pentanamide
CID 18473219
2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid;hydrochloride
CID 133113849

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(benzenesulfinyl)-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of 2-amino-N-(benzenesulfinyl)-5-(diaminomethylideneamino)pentanamide (CID 134416273) is 2-amino-N-(benzenesulfinyl)-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for 2-amino-N-(benzenesulfinyl)-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for 2-amino-N-(benzenesulfinyl)-5-(diaminomethylideneamino)pentanamide is NC(N)=NCCCC(N)C(=O)NS(=O)c1ccccc1.
What is the InChIKey of 2-amino-N-(benzenesulfinyl)-5-(diaminomethylideneamino)pentanamide?
The InChIKey is DNZABGXLBSLRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c13-10(7-4-8-16-12(14)15)11(18)17-20(19)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,13H2,(H,17,18)(H4,14,15,16).
What are the key properties of 2-amino-N-(benzenesulfinyl)-5-(diaminomethylideneamino)pentanamide?
2-amino-N-(benzenesulfinyl)-5-(diaminomethylideneamino)pentanamide has a molecular weight of 297.38 g/mol, XLogP of -0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(benzenesulfinyl)-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 134416273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).