N'-methyl-4-[[5-[(Z)-[4-(N'-methylcarbamimidoyl)cyclohexa-2,4-dien-1-ylidene]methyl]-4-oxothian-3-yl]methylidene]cyclohexa-1,5-diene-1-carboximidamide

C23H28N4OS — CID 70092264

IUPACN'-methyl-4-[[5-[(Z)-[4-(N'-methylcarbamimidoyl)cyclohexa-2,4-dien-1-ylidene]methyl]-4-oxothian-3-yl]methylidene]cyclohexa-1,5-diene-1-carboximidamide
SMILESC/N=C(\N)C1=CCC(=CC2CSCC(/C=C3\C=CC(/C(N)=N/C)=CC3)C2=O)C=C1
InChIInChI=1S/C23H28N4OS/c1-26-22(24)17-7-3-15(4-8-17)11-19-13-29-14-20(21(19)28)12-16-5-9-18(10-6-16)23(25)27-2/h3,5,7-12,19-20H,4,6,13-14H2,1-2H3,(H2,24,26)(H2,25,27)/b15-11+,16-12?
InChIKeyGLLACZWJSPWCCM-XTZWMPCRSA-N
MW408.57 g/mol
LogP3.13
Rot. Bonds4

About N'-methyl-4-[[5-[(Z)-[4-(N'-methylcarbamimidoyl)cyclohexa-2,4-dien-1-ylidene]methyl]-4-oxothian-3-yl]methylidene]cyclohexa-1,5-diene-1-carboximidamide

N'-methyl-4-[[5-[(Z)-[4-(N'-methylcarbamimidoyl)cyclohexa-2,4-dien-1-ylidene]methyl]-4-oxothian-3-yl]methylidene]cyclohexa-1,5-diene-1-carboximidamide (PubChem CID 70092264) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is N'-methyl-4-[[5-[(Z)-[4-(N'-methylcarbamimidoyl)cyclohexa-2,4-dien-1-ylidene]methyl]-4-oxothian-3-yl]methylidene]cyclohexa-1,5-diene-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-[[5-[(Z)-[4-(N'-methylcarbamimidoyl)cyclohexa-2,4-dien-1-ylidene]methyl]-4-oxothian-3-yl]methylidene]cyclohexa-1,5-diene-1-carboximidamide
PubChem CID70092264
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC NameN'-methyl-4-[[5-[(Z)-[4-(N'-methylcarbamimidoyl)cyclohexa-2,4-dien-1-ylidene]methyl]-4-oxothian-3-yl]methylidene]cyclohexa-1,5-diene-1-carboximidamide
SMILESC/N=C(\N)C1=CCC(=CC2CSCC(/C=C3\C=CC(/C(N)=N/C)=CC3)C2=O)C=C1
InChIInChI=1S/C23H28N4OS/c1-26-22(24)17-7-3-15(4-8-17)11-19-13-29-14-20(21(19)28)12-16-5-9-18(10-6-16)23(25)27-2/h3,5,7-12,19-20H,4,6,13-14H2,1-2H3,(H2,24,26)(H2,25,27)/b15-11+,16-12?
InChIKeyGLLACZWJSPWCCM-XTZWMPCRSA-N
XLogP3.13
TPSA93.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N'-methyl-4-[[5-[(Z)-[4-(N'-methylcarbamimidoyl)cyclohexa-2,4-dien-1-ylidene]methyl]-4-oxothian-3-yl]methylidene]cyclohexa-1,5-diene-1-carboximidamide?
The IUPAC name of N'-methyl-4-[[5-[(Z)-[4-(N'-methylcarbamimidoyl)cyclohexa-2,4-dien-1-ylidene]methyl]-4-oxothian-3-yl]methylidene]cyclohexa-1,5-diene-1-carboximidamide (CID 70092264) is N'-methyl-4-[[5-[(Z)-[4-(N'-methylcarbamimidoyl)cyclohexa-2,4-dien-1-ylidene]methyl]-4-oxothian-3-yl]methylidene]cyclohexa-1,5-diene-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-[[5-[(Z)-[4-(N'-methylcarbamimidoyl)cyclohexa-2,4-dien-1-ylidene]methyl]-4-oxothian-3-yl]methylidene]cyclohexa-1,5-diene-1-carboximidamide?
The canonical SMILES for N'-methyl-4-[[5-[(Z)-[4-(N'-methylcarbamimidoyl)cyclohexa-2,4-dien-1-ylidene]methyl]-4-oxothian-3-yl]methylidene]cyclohexa-1,5-diene-1-carboximidamide is C/N=C(\N)C1=CCC(=CC2CSCC(/C=C3\C=CC(/C(N)=N/C)=CC3)C2=O)C=C1.
What is the InChIKey of N'-methyl-4-[[5-[(Z)-[4-(N'-methylcarbamimidoyl)cyclohexa-2,4-dien-1-ylidene]methyl]-4-oxothian-3-yl]methylidene]cyclohexa-1,5-diene-1-carboximidamide?
The InChIKey is GLLACZWJSPWCCM-XTZWMPCRSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-26-22(24)17-7-3-15(4-8-17)11-19-13-29-14-20(21(19)28)12-16-5-9-18(10-6-16)23(25)27-2/h3,5,7-12,19-20H,4,6,13-14H2,1-2H3,(H2,24,26)(H2,25,27)/b15-11+,16-12?.
What are the key properties of N'-methyl-4-[[5-[(Z)-[4-(N'-methylcarbamimidoyl)cyclohexa-2,4-dien-1-ylidene]methyl]-4-oxothian-3-yl]methylidene]cyclohexa-1,5-diene-1-carboximidamide?
N'-methyl-4-[[5-[(Z)-[4-(N'-methylcarbamimidoyl)cyclohexa-2,4-dien-1-ylidene]methyl]-4-oxothian-3-yl]methylidene]cyclohexa-1,5-diene-1-carboximidamide has a molecular weight of 408.57 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-[[5-[(Z)-[4-(N'-methylcarbamimidoyl)cyclohexa-2,4-dien-1-ylidene]methyl]-4-oxothian-3-yl]methylidene]cyclohexa-1,5-diene-1-carboximidamide is sourced from PubChem (CID 70092264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).