3-(diaminomethylideneamino)-2-methylbutanethioic S-acid

C6H13N3OS — CID 87836161

IUPAC3-(diaminomethylideneamino)-2-methylbutanethioic S-acid
SMILESCC(N=C(N)N)C(C)C(=O)S
InChIInChI=1S/C6H13N3OS/c1-3(5(10)11)4(2)9-6(7)8/h3-4H,1-2H3,(H,10,11)(H4,7,8,9)
InChIKeyQYBXPYRGSDPPEQ-UHFFFAOYSA-N
MW175.26 g/mol
LogP-0.26
Rot. Bonds3

About 3-(diaminomethylideneamino)-2-methylbutanethioic S-acid

3-(diaminomethylideneamino)-2-methylbutanethioic S-acid (PubChem CID 87836161) has the molecular formula C6H13N3OS and a molecular weight of 175.26 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-2-methylbutanethioic S-acid.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-2-methylbutanethioic S-acid
PubChem CID87836161
Molecular FormulaC6H13N3OS
Molecular Weight175.26 g/mol
Exact Mass175.08
IUPAC Name3-(diaminomethylideneamino)-2-methylbutanethioic S-acid
SMILESCC(N=C(N)N)C(C)C(=O)S
InChIInChI=1S/C6H13N3OS/c1-3(5(10)11)4(2)9-6(7)8/h3-4H,1-2H3,(H,10,11)(H4,7,8,9)
InChIKeyQYBXPYRGSDPPEQ-UHFFFAOYSA-N
XLogP-0.26
TPSA81.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(diaminomethylideneamino)-2-methylbutanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanethioic S-acid
CID 21120256
(2R)-2-methyl-3-sulfanylbutanamide
CID 177036922
2-methyl-3-sulfanylbutanamide
CID 87275807
2-(diaminomethylideneamino)propanoic acid;hydrate
CID 141309019
(2S)-2-aminopropanethioic S-acid;hydrochloride
CID 88799460
2-(1-aminoethyl)guanidine;hydrochloride
CID 55285511
N-[1-(diaminomethylideneamino)ethyl]acetamide
CID 88609974
2,3-dimethylbutanediamide
CID 55281411
2-propan-2-ylguanidine;sulfuric acid
CID 11644095
bis(carbamothioic S-acid);bis(2-methylpropane);propane
CID 173455372
2-(diaminomethylideneamino)-4-sulfanylbutanamide
CID 89299853
bis(carbamothioic S-acid);methanethiol
CID 173288560

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-2-methylbutanethioic S-acid?
The IUPAC name of 3-(diaminomethylideneamino)-2-methylbutanethioic S-acid (CID 87836161) is 3-(diaminomethylideneamino)-2-methylbutanethioic S-acid.
What is the SMILES notation for 3-(diaminomethylideneamino)-2-methylbutanethioic S-acid?
The canonical SMILES for 3-(diaminomethylideneamino)-2-methylbutanethioic S-acid is CC(N=C(N)N)C(C)C(=O)S.
What is the InChIKey of 3-(diaminomethylideneamino)-2-methylbutanethioic S-acid?
The InChIKey is QYBXPYRGSDPPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3OS/c1-3(5(10)11)4(2)9-6(7)8/h3-4H,1-2H3,(H,10,11)(H4,7,8,9).
What are the key properties of 3-(diaminomethylideneamino)-2-methylbutanethioic S-acid?
3-(diaminomethylideneamino)-2-methylbutanethioic S-acid has a molecular weight of 175.26 g/mol, XLogP of -0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-2-methylbutanethioic S-acid is sourced from PubChem (CID 87836161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).