1-[[(3E,5Z)-6-amino-5-chloro-2-[(2,6-difluorophenyl)methylimino]hexa-3,5-dien-3-yl]amino]ethenethiol

C15H16ClF2N3S — CID 130391567

IUPAC1-[[(3E,5Z)-6-amino-5-chloro-2-[(2,6-difluorophenyl)methylimino]hexa-3,5-dien-3-yl]amino]ethenethiol
SMILESC=C(S)NC(=C/C(Cl)=C/N)/C(C)=N/Cc1c(F)cccc1F
InChIInChI=1S/C15H16ClF2N3S/c1-9(15(21-10(2)22)6-11(16)7-19)20-8-12-13(17)4-3-5-14(12)18/h3-7,21-22H,2,8,19H2,1H3/b11-7-,15-6+,20-9+
InChIKeyVCNIRGZQYKOHHE-LRTMCPRHSA-N
MW343.83 g/mol
LogP3.84
Rot. Bonds6

About 1-[[(3E,5Z)-6-amino-5-chloro-2-[(2,6-difluorophenyl)methylimino]hexa-3,5-dien-3-yl]amino]ethenethiol

1-[[(3E,5Z)-6-amino-5-chloro-2-[(2,6-difluorophenyl)methylimino]hexa-3,5-dien-3-yl]amino]ethenethiol (PubChem CID 130391567) has the molecular formula C15H16ClF2N3S and a molecular weight of 343.83 g/mol. Its IUPAC name is 1-[[(3E,5Z)-6-amino-5-chloro-2-[(2,6-difluorophenyl)methylimino]hexa-3,5-dien-3-yl]amino]ethenethiol.

Molecular Properties

Compound Name1-[[(3E,5Z)-6-amino-5-chloro-2-[(2,6-difluorophenyl)methylimino]hexa-3,5-dien-3-yl]amino]ethenethiol
PubChem CID130391567
Molecular FormulaC15H16ClF2N3S
Molecular Weight343.83 g/mol
Exact Mass343.07
IUPAC Name1-[[(3E,5Z)-6-amino-5-chloro-2-[(2,6-difluorophenyl)methylimino]hexa-3,5-dien-3-yl]amino]ethenethiol
SMILESC=C(S)NC(=C/C(Cl)=C/N)/C(C)=N/Cc1c(F)cccc1F
InChIInChI=1S/C15H16ClF2N3S/c1-9(15(21-10(2)22)6-11(16)7-19)20-8-12-13(17)4-3-5-14(12)18/h3-7,21-22H,2,8,19H2,1H3/b11-7-,15-6+,20-9+
InChIKeyVCNIRGZQYKOHHE-LRTMCPRHSA-N
XLogP3.84
TPSA50.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3E,5Z)-6-amino-5-chloro-2-[(2,6-difluorophenyl)methylimino]hexa-3,5-dien-3-yl]amino]ethenethiol?
The IUPAC name of 1-[[(3E,5Z)-6-amino-5-chloro-2-[(2,6-difluorophenyl)methylimino]hexa-3,5-dien-3-yl]amino]ethenethiol (CID 130391567) is 1-[[(3E,5Z)-6-amino-5-chloro-2-[(2,6-difluorophenyl)methylimino]hexa-3,5-dien-3-yl]amino]ethenethiol.
What is the SMILES notation for 1-[[(3E,5Z)-6-amino-5-chloro-2-[(2,6-difluorophenyl)methylimino]hexa-3,5-dien-3-yl]amino]ethenethiol?
The canonical SMILES for 1-[[(3E,5Z)-6-amino-5-chloro-2-[(2,6-difluorophenyl)methylimino]hexa-3,5-dien-3-yl]amino]ethenethiol is C=C(S)NC(=C/C(Cl)=C/N)/C(C)=N/Cc1c(F)cccc1F.
What is the InChIKey of 1-[[(3E,5Z)-6-amino-5-chloro-2-[(2,6-difluorophenyl)methylimino]hexa-3,5-dien-3-yl]amino]ethenethiol?
The InChIKey is VCNIRGZQYKOHHE-LRTMCPRHSA-N. The full InChI is InChI=1S/C15H16ClF2N3S/c1-9(15(21-10(2)22)6-11(16)7-19)20-8-12-13(17)4-3-5-14(12)18/h3-7,21-22H,2,8,19H2,1H3/b11-7-,15-6+,20-9+.
What are the key properties of 1-[[(3E,5Z)-6-amino-5-chloro-2-[(2,6-difluorophenyl)methylimino]hexa-3,5-dien-3-yl]amino]ethenethiol?
1-[[(3E,5Z)-6-amino-5-chloro-2-[(2,6-difluorophenyl)methylimino]hexa-3,5-dien-3-yl]amino]ethenethiol has a molecular weight of 343.83 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3E,5Z)-6-amino-5-chloro-2-[(2,6-difluorophenyl)methylimino]hexa-3,5-dien-3-yl]amino]ethenethiol is sourced from PubChem (CID 130391567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).