(Z)-2-amino-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enal

C14H16N4O3S — CID 177033408

IUPAC(Z)-2-amino-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enal
SMILESN/C(C=O)=C\C1=NCCCN(Sc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H16N4O3S/c15-11(10-19)8-12-9-17(7-3-6-16-12)22-14-5-2-1-4-13(14)18(20)21/h1-2,4-5,8,10H,3,6-7,9,15H2/b11-8-
InChIKeyCXJLBTFHRTVGJZ-FLIBITNWSA-N
MW320.37 g/mol
LogP1.79
Rot. Bonds5

About (Z)-2-amino-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enal

(Z)-2-amino-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enal (PubChem CID 177033408) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enal.

Molecular Properties

Compound Name(Z)-2-amino-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enal
PubChem CID177033408
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name(Z)-2-amino-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enal
SMILESN/C(C=O)=C\C1=NCCCN(Sc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H16N4O3S/c15-11(10-19)8-12-9-17(7-3-6-16-12)22-14-5-2-1-4-13(14)18(20)21/h1-2,4-5,8,10H,3,6-7,9,15H2/b11-8-
InChIKeyCXJLBTFHRTVGJZ-FLIBITNWSA-N
XLogP1.79
TPSA101.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enal?
The IUPAC name of (Z)-2-amino-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enal (CID 177033408) is (Z)-2-amino-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enal.
What is the SMILES notation for (Z)-2-amino-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enal?
The canonical SMILES for (Z)-2-amino-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enal is N/C(C=O)=C\C1=NCCCN(Sc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of (Z)-2-amino-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enal?
The InChIKey is CXJLBTFHRTVGJZ-FLIBITNWSA-N. The full InChI is InChI=1S/C14H16N4O3S/c15-11(10-19)8-12-9-17(7-3-6-16-12)22-14-5-2-1-4-13(14)18(20)21/h1-2,4-5,8,10H,3,6-7,9,15H2/b11-8-.
What are the key properties of (Z)-2-amino-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enal?
(Z)-2-amino-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enal has a molecular weight of 320.37 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enal is sourced from PubChem (CID 177033408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).