1-[(Z)-2-amino-2-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylethenyl]-2-(1,3-thiazol-2-yl)guanidine

C16H14FN7S — CID 174095167

IUPAC1-[(Z)-2-amino-2-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylethenyl]-2-(1,3-thiazol-2-yl)guanidine
SMILESNC(=Nc1nccs1)N/C(=C(\N)c1ccncc1F)c1cccnc1
InChIInChI=1S/C16H14FN7S/c17-12-9-21-5-3-11(12)13(18)14(10-2-1-4-20-8-10)23-15(19)24-16-22-6-7-25-16/h1-9H,18H2,(H3,19,22,23,24)/b14-13-
InChIKeyXBZDCSLTYXKHDU-YPKPFQOOSA-N
MW355.40 g/mol
LogP2.09
Rot. Bonds4

About 1-[(Z)-2-amino-2-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylethenyl]-2-(1,3-thiazol-2-yl)guanidine

1-[(Z)-2-amino-2-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylethenyl]-2-(1,3-thiazol-2-yl)guanidine (PubChem CID 174095167) has the molecular formula C16H14FN7S and a molecular weight of 355.40 g/mol. Its IUPAC name is 1-[(Z)-2-amino-2-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylethenyl]-2-(1,3-thiazol-2-yl)guanidine.

Molecular Properties

Compound Name1-[(Z)-2-amino-2-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylethenyl]-2-(1,3-thiazol-2-yl)guanidine
PubChem CID174095167
Molecular FormulaC16H14FN7S
Molecular Weight355.40 g/mol
Exact Mass355.10
IUPAC Name1-[(Z)-2-amino-2-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylethenyl]-2-(1,3-thiazol-2-yl)guanidine
SMILESNC(=Nc1nccs1)N/C(=C(\N)c1ccncc1F)c1cccnc1
InChIInChI=1S/C16H14FN7S/c17-12-9-21-5-3-11(12)13(18)14(10-2-1-4-20-8-10)23-15(19)24-16-22-6-7-25-16/h1-9H,18H2,(H3,19,22,23,24)/b14-13-
InChIKeyXBZDCSLTYXKHDU-YPKPFQOOSA-N
XLogP2.09
TPSA115.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-amino-2-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylethenyl]-2-(1,3-thiazol-2-yl)guanidine?
The IUPAC name of 1-[(Z)-2-amino-2-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylethenyl]-2-(1,3-thiazol-2-yl)guanidine (CID 174095167) is 1-[(Z)-2-amino-2-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylethenyl]-2-(1,3-thiazol-2-yl)guanidine.
What is the SMILES notation for 1-[(Z)-2-amino-2-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylethenyl]-2-(1,3-thiazol-2-yl)guanidine?
The canonical SMILES for 1-[(Z)-2-amino-2-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylethenyl]-2-(1,3-thiazol-2-yl)guanidine is NC(=Nc1nccs1)N/C(=C(\N)c1ccncc1F)c1cccnc1.
What is the InChIKey of 1-[(Z)-2-amino-2-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylethenyl]-2-(1,3-thiazol-2-yl)guanidine?
The InChIKey is XBZDCSLTYXKHDU-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H14FN7S/c17-12-9-21-5-3-11(12)13(18)14(10-2-1-4-20-8-10)23-15(19)24-16-22-6-7-25-16/h1-9H,18H2,(H3,19,22,23,24)/b14-13-.
What are the key properties of 1-[(Z)-2-amino-2-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylethenyl]-2-(1,3-thiazol-2-yl)guanidine?
1-[(Z)-2-amino-2-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylethenyl]-2-(1,3-thiazol-2-yl)guanidine has a molecular weight of 355.40 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-amino-2-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylethenyl]-2-(1,3-thiazol-2-yl)guanidine is sourced from PubChem (CID 174095167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).