anilino-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]methanethiol

C12H13N3OS — CID 52913666

IUPACanilino-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]methanethiol
SMILESSC(N/N=C\c1ccco1)Nc1ccccc1
InChIInChI=1S/C12H13N3OS/c17-12(14-10-5-2-1-3-6-10)15-13-9-11-7-4-8-16-11/h1-9,12,14-15,17H/b13-9-
InChIKeySMPVBADKDKQNNN-LCYFTJDESA-N
MW247.32 g/mol
LogP2.53
Rot. Bonds5

About anilino-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]methanethiol

anilino-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]methanethiol (PubChem CID 52913666) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is anilino-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]methanethiol.

Molecular Properties

Compound Nameanilino-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]methanethiol
PubChem CID52913666
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Nameanilino-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]methanethiol
SMILESSC(N/N=C\c1ccco1)Nc1ccccc1
InChIInChI=1S/C12H13N3OS/c17-12(14-10-5-2-1-3-6-10)15-13-9-11-7-4-8-16-11/h1-9,12,14-15,17H/b13-9-
InChIKeySMPVBADKDKQNNN-LCYFTJDESA-N
XLogP2.53
TPSA49.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anilino-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]methanethiol?
The IUPAC name of anilino-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]methanethiol (CID 52913666) is anilino-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]methanethiol.
What is the SMILES notation for anilino-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]methanethiol?
The canonical SMILES for anilino-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]methanethiol is SC(N/N=C\c1ccco1)Nc1ccccc1.
What is the InChIKey of anilino-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]methanethiol?
The InChIKey is SMPVBADKDKQNNN-LCYFTJDESA-N. The full InChI is InChI=1S/C12H13N3OS/c17-12(14-10-5-2-1-3-6-10)15-13-9-11-7-4-8-16-11/h1-9,12,14-15,17H/b13-9-.
What are the key properties of anilino-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]methanethiol?
anilino-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]methanethiol has a molecular weight of 247.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for anilino-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]methanethiol is sourced from PubChem (CID 52913666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).