1-[[2-amino-4-[[(Z)-3-(1,1,1-trifluorobut-3-en-2-ylideneamino)prop-2-enyl]amino]-3H-pyridin-6-ylidene]amino]-2-methylpropane-2-thiol

C16H22F3N5S — CID 146586086

About 1-[[2-amino-4-[[(Z)-3-(1,1,1-trifluorobut-3-en-2-ylideneamino)prop-2-enyl]amino]-3H-pyridin-6-ylidene]amino]-2-methylpropane-2-thiol

1-[[2-amino-4-[[(Z)-3-(1,1,1-trifluorobut-3-en-2-ylideneamino)prop-2-enyl]amino]-3H-pyridin-6-ylidene]amino]-2-methylpropane-2-thiol (PubChem CID 146586086) has the molecular formula C16H22F3N5S and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-[[2-amino-4-[[(Z)-3-(1,1,1-trifluorobut-3-en-2-ylideneamino)prop-2-enyl]amino]-3H-pyridin-6-ylidene]amino]-2-methylpropane-2-thiol.

Molecular Properties

• Compound Name: 1-[[2-amino-4-[[(Z)-3-(1,1,1-trifluorobut-3-en-2-ylideneamino)prop-2-enyl]amino]-3H-pyridin-6-ylidene]amino]-2-methylpropane-2-thiol
• PubChem CID: 146586086
• Molecular Formula: C16H22F3N5S
• Molecular Weight: 373.45 g/mol
• Exact Mass: 373.15
• IUPAC Name: 1-[[2-amino-4-[[(Z)-3-(1,1,1-trifluorobut-3-en-2-ylideneamino)prop-2-enyl]amino]-3H-pyridin-6-ylidene]amino]-2-methylpropane-2-thiol
• SMILES: C=C/C(=N\C=C/CNC1=C/C(=N/CC(C)(C)S)N=C(N)C1)C(F)(F)F
• InChI: InChI=1S/C16H22F3N5S/c1-4-12(16(17,18)19)22-7-5-6-21-11-8-13(20)24-14(9-11)23-10-15(2,3)25/h4-5,7,9,21,25H,1,6,8,10H2,2-3H3,(H2,20,23,24)/b7-5-,22-12+
• InChIKey: WJWZDOHQPQYGRH-TUAOZADDSA-N
• XLogP: 3.03
• TPSA: 75.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.45
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-amino-4-[[(Z)-3-(1,1,1-trifluorobut-3-en-2-ylideneamino)prop-2-enyl]amino]-3H-pyridin-6-ylidene]amino]-2-methylpropane-2-thiol?

The IUPAC name of 1-[[2-amino-4-[[(Z)-3-(1,1,1-trifluorobut-3-en-2-ylideneamino)prop-2-enyl]amino]-3H-pyridin-6-ylidene]amino]-2-methylpropane-2-thiol (CID 146586086) is 1-[[2-amino-4-[[(Z)-3-(1,1,1-trifluorobut-3-en-2-ylideneamino)prop-2-enyl]amino]-3H-pyridin-6-ylidene]amino]-2-methylpropane-2-thiol.

What is the SMILES notation for 1-[[2-amino-4-[[(Z)-3-(1,1,1-trifluorobut-3-en-2-ylideneamino)prop-2-enyl]amino]-3H-pyridin-6-ylidene]amino]-2-methylpropane-2-thiol?

The canonical SMILES for 1-[[2-amino-4-[[(Z)-3-(1,1,1-trifluorobut-3-en-2-ylideneamino)prop-2-enyl]amino]-3H-pyridin-6-ylidene]amino]-2-methylpropane-2-thiol is C=C/C(=N\C=C/CNC1=C/C(=N/CC(C)(C)S)N=C(N)C1)C(F)(F)F.

What is the InChIKey of 1-[[2-amino-4-[[(Z)-3-(1,1,1-trifluorobut-3-en-2-ylideneamino)prop-2-enyl]amino]-3H-pyridin-6-ylidene]amino]-2-methylpropane-2-thiol?

The InChIKey is WJWZDOHQPQYGRH-TUAOZADDSA-N. The full InChI is InChI=1S/C16H22F3N5S/c1-4-12(16(17,18)19)22-7-5-6-21-11-8-13(20)24-14(9-11)23-10-15(2,3)25/h4-5,7,9,21,25H,1,6,8,10H2,2-3H3,(H2,20,23,24)/b7-5-,22-12+.

What are the key properties of 1-[[2-amino-4-[[(Z)-3-(1,1,1-trifluorobut-3-en-2-ylideneamino)prop-2-enyl]amino]-3H-pyridin-6-ylidene]amino]-2-methylpropane-2-thiol?

1-[[2-amino-4-[[(Z)-3-(1,1,1-trifluorobut-3-en-2-ylideneamino)prop-2-enyl]amino]-3H-pyridin-6-ylidene]amino]-2-methylpropane-2-thiol has a molecular weight of 373.45 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-amino-4-[[(Z)-3-(1,1,1-trifluorobut-3-en-2-ylideneamino)prop-2-enyl]amino]-3H-pyridin-6-ylidene]amino]-2-methylpropane-2-thiol is sourced from PubChem (CID 146586086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).