2-amino-N-[1-amino-4-imino-3-(thiophen-2-ylmethylsulfanyl)butylidene]benzenecarboximidamide

C16H19N5S2 — CID 123707857

IUPAC2-amino-N-[1-amino-4-imino-3-(thiophen-2-ylmethylsulfanyl)butylidene]benzenecarboximidamide
SMILES[H]/N=C(\N=C(/N)CC(/C=N/[H])SCc1cccs1)c1ccccc1N
InChIInChI=1S/C16H19N5S2/c17-9-12(23-10-11-4-3-7-22-11)8-15(19)21-16(20)13-5-1-2-6-14(13)18/h1-7,9,12,17H,8,10,18H2,(H3,19,20,21)/b17-9+
InChIKeyKTICWKMMBXMYOF-RQZCQDPDSA-N
MW345.50 g/mol
LogP3.35
Rot. Bonds7

About 2-amino-N-[1-amino-4-imino-3-(thiophen-2-ylmethylsulfanyl)butylidene]benzenecarboximidamide

2-amino-N-[1-amino-4-imino-3-(thiophen-2-ylmethylsulfanyl)butylidene]benzenecarboximidamide (PubChem CID 123707857) has the molecular formula C16H19N5S2 and a molecular weight of 345.50 g/mol. Its IUPAC name is 2-amino-N-[1-amino-4-imino-3-(thiophen-2-ylmethylsulfanyl)butylidene]benzenecarboximidamide.

Molecular Properties

Compound Name2-amino-N-[1-amino-4-imino-3-(thiophen-2-ylmethylsulfanyl)butylidene]benzenecarboximidamide
PubChem CID123707857
Molecular FormulaC16H19N5S2
Molecular Weight345.50 g/mol
Exact Mass345.11
IUPAC Name2-amino-N-[1-amino-4-imino-3-(thiophen-2-ylmethylsulfanyl)butylidene]benzenecarboximidamide
SMILES[H]/N=C(\N=C(/N)CC(/C=N/[H])SCc1cccs1)c1ccccc1N
InChIInChI=1S/C16H19N5S2/c17-9-12(23-10-11-4-3-7-22-11)8-15(19)21-16(20)13-5-1-2-6-14(13)18/h1-7,9,12,17H,8,10,18H2,(H3,19,20,21)/b17-9+
InChIKeyKTICWKMMBXMYOF-RQZCQDPDSA-N
XLogP3.35
TPSA112.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.50
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(thiophen-2-ylmethoxy)benzenecarboximidamide
CID 24710159
2-(ethenylsulfanylmethyl)thiophene
CID 19076101
5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 4962191
2-(2-thiophen-2-ylethoxymethyl)benzenecarboximidamide
CID 54966720
2-amino-N-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 79019362
3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61213668
2-amino-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 81407916
N-prop-2-enyl-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 9399909
N'-(thiophen-2-ylmethyl)benzenecarboximidamide
CID 62049809
2-[methyl(thiophen-2-ylmethyl)amino]quinoline-4-carboximidamide
CID 63883954
1-thiophen-2-ylpropan-2-imine
CID 90887944
N-[2-(ethylamino)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide;hydrochloride
CID 119506712

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-amino-4-imino-3-(thiophen-2-ylmethylsulfanyl)butylidene]benzenecarboximidamide?
The IUPAC name of 2-amino-N-[1-amino-4-imino-3-(thiophen-2-ylmethylsulfanyl)butylidene]benzenecarboximidamide (CID 123707857) is 2-amino-N-[1-amino-4-imino-3-(thiophen-2-ylmethylsulfanyl)butylidene]benzenecarboximidamide.
What is the SMILES notation for 2-amino-N-[1-amino-4-imino-3-(thiophen-2-ylmethylsulfanyl)butylidene]benzenecarboximidamide?
The canonical SMILES for 2-amino-N-[1-amino-4-imino-3-(thiophen-2-ylmethylsulfanyl)butylidene]benzenecarboximidamide is [H]/N=C(\N=C(/N)CC(/C=N/[H])SCc1cccs1)c1ccccc1N.
What is the InChIKey of 2-amino-N-[1-amino-4-imino-3-(thiophen-2-ylmethylsulfanyl)butylidene]benzenecarboximidamide?
The InChIKey is KTICWKMMBXMYOF-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H19N5S2/c17-9-12(23-10-11-4-3-7-22-11)8-15(19)21-16(20)13-5-1-2-6-14(13)18/h1-7,9,12,17H,8,10,18H2,(H3,19,20,21)/b17-9+.
What are the key properties of 2-amino-N-[1-amino-4-imino-3-(thiophen-2-ylmethylsulfanyl)butylidene]benzenecarboximidamide?
2-amino-N-[1-amino-4-imino-3-(thiophen-2-ylmethylsulfanyl)butylidene]benzenecarboximidamide has a molecular weight of 345.50 g/mol, XLogP of 3.35, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-amino-4-imino-3-(thiophen-2-ylmethylsulfanyl)butylidene]benzenecarboximidamide is sourced from PubChem (CID 123707857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).