1-(4-amino-3-methanimidoyl-2-methylanilino)ethenethiol

C10H13N3S — CID 134297782

IUPAC1-(4-amino-3-methanimidoyl-2-methylanilino)ethenethiol
SMILES[H]/N=C/c1c(N)ccc(NC(=C)S)c1C
InChIInChI=1S/C10H13N3S/c1-6-8(5-11)9(12)3-4-10(6)13-7(2)14/h3-5,11,13-14H,2,12H2,1H3/b11-5+
InChIKeyIOBBXBSADVHMMV-VZUCSPMQSA-N
MW207.30 g/mol
LogP2.39
Rot. Bonds3

About 1-(4-amino-3-methanimidoyl-2-methylanilino)ethenethiol

1-(4-amino-3-methanimidoyl-2-methylanilino)ethenethiol (PubChem CID 134297782) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 1-(4-amino-3-methanimidoyl-2-methylanilino)ethenethiol.

Molecular Properties

Compound Name1-(4-amino-3-methanimidoyl-2-methylanilino)ethenethiol
PubChem CID134297782
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name1-(4-amino-3-methanimidoyl-2-methylanilino)ethenethiol
SMILES[H]/N=C/c1c(N)ccc(NC(=C)S)c1C
InChIInChI=1S/C10H13N3S/c1-6-8(5-11)9(12)3-4-10(6)13-7(2)14/h3-5,11,13-14H,2,12H2,1H3/b11-5+
InChIKeyIOBBXBSADVHMMV-VZUCSPMQSA-N
XLogP2.39
TPSA61.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine
CID 134297751
3-chloro-2-methanimidoyl-4-methylaniline
CID 89070323
2-methanimidoyl-3-prop-1-en-2-ylaniline
CID 169152001
2-methanimidoylbenzene-1,3-diamine
CID 88563224
ethane;2-methanimidoyl-3,4,5-trimethylaniline
CID 169182413
N-(3-amino-2-methanimidoylphenyl)-2-methylpropanamide
CID 156811982
2-methanimidoyl-3-methylaniline;molecular hydrogen;hydroiodide
CID 145060284
2-methanimidoyl-3-methyl-4-(1-methylpiperidin-4-yl)sulfanylaniline
CID 142266596
6-bromo-4-methanimidoyl-5-methylpyridin-3-amine
CID 155134306
CID 142406997
CID 142406997
3-iodo-2-methanimidoylaniline
CID 147995375
4-[4-(4-amino-3-methanimidoyl-2-methylphenyl)phenyl]-N-pyridin-3-ylbutanamide
CID 164706505

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methanimidoyl-2-methylanilino)ethenethiol?
The IUPAC name of 1-(4-amino-3-methanimidoyl-2-methylanilino)ethenethiol (CID 134297782) is 1-(4-amino-3-methanimidoyl-2-methylanilino)ethenethiol.
What is the SMILES notation for 1-(4-amino-3-methanimidoyl-2-methylanilino)ethenethiol?
The canonical SMILES for 1-(4-amino-3-methanimidoyl-2-methylanilino)ethenethiol is [H]/N=C/c1c(N)ccc(NC(=C)S)c1C.
What is the InChIKey of 1-(4-amino-3-methanimidoyl-2-methylanilino)ethenethiol?
The InChIKey is IOBBXBSADVHMMV-VZUCSPMQSA-N. The full InChI is InChI=1S/C10H13N3S/c1-6-8(5-11)9(12)3-4-10(6)13-7(2)14/h3-5,11,13-14H,2,12H2,1H3/b11-5+.
What are the key properties of 1-(4-amino-3-methanimidoyl-2-methylanilino)ethenethiol?
1-(4-amino-3-methanimidoyl-2-methylanilino)ethenethiol has a molecular weight of 207.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methanimidoyl-2-methylanilino)ethenethiol is sourced from PubChem (CID 134297782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).