3-amino-2-(1,4-dithian-2-ylmethylamino)benzamide

C12H17N3OS2 — CID 113489575

IUPAC3-amino-2-(1,4-dithian-2-ylmethylamino)benzamide
SMILESNC(=O)c1cccc(N)c1NCC1CSCCS1
InChIInChI=1S/C12H17N3OS2/c13-10-3-1-2-9(12(14)16)11(10)15-6-8-7-17-4-5-18-8/h1-3,8,15H,4-7,13H2,(H2,14,16)
InChIKeyQIFKQFOAVPDQHF-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.63
Rot. Bonds4

About 3-amino-2-(1,4-dithian-2-ylmethylamino)benzamide

3-amino-2-(1,4-dithian-2-ylmethylamino)benzamide (PubChem CID 113489575) has the molecular formula C12H17N3OS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 3-amino-2-(1,4-dithian-2-ylmethylamino)benzamide.

Molecular Properties

Compound Name3-amino-2-(1,4-dithian-2-ylmethylamino)benzamide
PubChem CID113489575
Molecular FormulaC12H17N3OS2
Molecular Weight283.42 g/mol
Exact Mass283.08
IUPAC Name3-amino-2-(1,4-dithian-2-ylmethylamino)benzamide
SMILESNC(=O)c1cccc(N)c1NCC1CSCCS1
InChIInChI=1S/C12H17N3OS2/c13-10-3-1-2-9(12(14)16)11(10)15-6-8-7-17-4-5-18-8/h1-3,8,15H,4-7,13H2,(H2,14,16)
InChIKeyQIFKQFOAVPDQHF-UHFFFAOYSA-N
XLogP1.63
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(oxan-4-ylmethylamino)benzamide
CID 112578986
3-amino-2-[(2-methylcyclohexyl)methylamino]benzamide
CID 112578623
4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid
CID 113489573
ethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate
CID 107297989
3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide
CID 115696182
3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzamide
CID 112578046
6-amino-N-(1,4-dithian-2-ylmethyl)pyridine-2-carboxamide;hydrochloride
CID 119999138
2-chloro-4-[[(2S)-1,4-dithian-2-yl]methylcarbamoylamino]benzamide
CID 95975070
3-amino-2-(2-pyrrolidin-1-ylethylamino)benzamide
CID 112578815
3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide
CID 112578801
N-(1,4-dithian-2-ylmethyl)-1H-indole-7-carboxamide
CID 115686996
3-amino-2-[3-(cyclopropylmethoxy)propylamino]benzamide
CID 114098632

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1,4-dithian-2-ylmethylamino)benzamide?
The IUPAC name of 3-amino-2-(1,4-dithian-2-ylmethylamino)benzamide (CID 113489575) is 3-amino-2-(1,4-dithian-2-ylmethylamino)benzamide.
What is the SMILES notation for 3-amino-2-(1,4-dithian-2-ylmethylamino)benzamide?
The canonical SMILES for 3-amino-2-(1,4-dithian-2-ylmethylamino)benzamide is NC(=O)c1cccc(N)c1NCC1CSCCS1.
What is the InChIKey of 3-amino-2-(1,4-dithian-2-ylmethylamino)benzamide?
The InChIKey is QIFKQFOAVPDQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS2/c13-10-3-1-2-9(12(14)16)11(10)15-6-8-7-17-4-5-18-8/h1-3,8,15H,4-7,13H2,(H2,14,16).
What are the key properties of 3-amino-2-(1,4-dithian-2-ylmethylamino)benzamide?
3-amino-2-(1,4-dithian-2-ylmethylamino)benzamide has a molecular weight of 283.42 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1,4-dithian-2-ylmethylamino)benzamide is sourced from PubChem (CID 113489575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).