1-[(E)-[7-(4,5-dimethyl-1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]methylideneamino]-3-phenylthiourea

C26H30F2N6OS — CID 172956603

IUPAC1-[(E)-[7-(4,5-dimethyl-1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]methylideneamino]-3-phenylthiourea
SMILESCCn1cc(/C=N/NC(=S)Nc2ccccc2)c(=O)c2cc(F)c(N3CCC(C)N(C)CC3)c(F)c21
InChIInChI=1S/C26H30F2N6OS/c1-4-33-16-18(15-29-31-26(36)30-19-8-6-5-7-9-19)25(35)20-14-21(27)24(22(28)23(20)33)34-11-10-17(2)32(3)12-13-34/h5-9,14-17H,4,10-13H2,1-3H3,(H2,30,31,36)/b29-15+
InChIKeyAXPXBIYUMSOCDM-WKULSOCRSA-N
MW512.63 g/mol
LogP4.15
Rot. Bonds5

About 1-[(E)-[7-(4,5-dimethyl-1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]methylideneamino]-3-phenylthiourea

1-[(E)-[7-(4,5-dimethyl-1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]methylideneamino]-3-phenylthiourea (PubChem CID 172956603) has the molecular formula C26H30F2N6OS and a molecular weight of 512.63 g/mol. Its IUPAC name is 1-[(E)-[7-(4,5-dimethyl-1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[7-(4,5-dimethyl-1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]methylideneamino]-3-phenylthiourea
PubChem CID172956603
Molecular FormulaC26H30F2N6OS
Molecular Weight512.63 g/mol
Exact Mass512.22
IUPAC Name1-[(E)-[7-(4,5-dimethyl-1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]methylideneamino]-3-phenylthiourea
SMILESCCn1cc(/C=N/NC(=S)Nc2ccccc2)c(=O)c2cc(F)c(N3CCC(C)N(C)CC3)c(F)c21
InChIInChI=1S/C26H30F2N6OS/c1-4-33-16-18(15-29-31-26(36)30-19-8-6-5-7-9-19)25(35)20-14-21(27)24(22(28)23(20)33)34-11-10-17(2)32(3)12-13-34/h5-9,14-17H,4,10-13H2,1-3H3,(H2,30,31,36)/b29-15+
InChIKeyAXPXBIYUMSOCDM-WKULSOCRSA-N
XLogP4.15
TPSA64.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[7-(4,5-dimethyl-1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[7-(4,5-dimethyl-1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]methylideneamino]-3-phenylthiourea (CID 172956603) is 1-[(E)-[7-(4,5-dimethyl-1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[7-(4,5-dimethyl-1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[7-(4,5-dimethyl-1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]methylideneamino]-3-phenylthiourea is CCn1cc(/C=N/NC(=S)Nc2ccccc2)c(=O)c2cc(F)c(N3CCC(C)N(C)CC3)c(F)c21.
What is the InChIKey of 1-[(E)-[7-(4,5-dimethyl-1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]methylideneamino]-3-phenylthiourea?
The InChIKey is AXPXBIYUMSOCDM-WKULSOCRSA-N. The full InChI is InChI=1S/C26H30F2N6OS/c1-4-33-16-18(15-29-31-26(36)30-19-8-6-5-7-9-19)25(35)20-14-21(27)24(22(28)23(20)33)34-11-10-17(2)32(3)12-13-34/h5-9,14-17H,4,10-13H2,1-3H3,(H2,30,31,36)/b29-15+.
What are the key properties of 1-[(E)-[7-(4,5-dimethyl-1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]methylideneamino]-3-phenylthiourea?
1-[(E)-[7-(4,5-dimethyl-1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]methylideneamino]-3-phenylthiourea has a molecular weight of 512.63 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[7-(4,5-dimethyl-1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 172956603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).