N'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-yl)sulfanyl]acetyl]furan-2-carbohydrazide

C19H22N6O3S2 — CID 11590419

IUPACN'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-yl)sulfanyl]acetyl]furan-2-carbohydrazide
SMILESCC1=C(C)C2c3nnc(SCC(=O)NNC(=O)c4ccco4)n3C(C(C)C)=NC2S1
InChIInChI=1S/C19H22N6O3S2/c1-9(2)15-20-18-14(10(3)11(4)30-18)16-22-24-19(25(15)16)29-8-13(26)21-23-17(27)12-6-5-7-28-12/h5-7,9,14,18H,8H2,1-4H3,(H,21,26)(H,23,27)
InChIKeyFJRUPNFCPAGCGE-UHFFFAOYSA-N
MW446.56 g/mol
LogP2.79
Rot. Bonds5

About N'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-yl)sulfanyl]acetyl]furan-2-carbohydrazide

N'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-yl)sulfanyl]acetyl]furan-2-carbohydrazide (PubChem CID 11590419) has the molecular formula C19H22N6O3S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is N'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-yl)sulfanyl]acetyl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-yl)sulfanyl]acetyl]furan-2-carbohydrazide
PubChem CID11590419
Molecular FormulaC19H22N6O3S2
Molecular Weight446.56 g/mol
Exact Mass446.12
IUPAC NameN'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-yl)sulfanyl]acetyl]furan-2-carbohydrazide
SMILESCC1=C(C)C2c3nnc(SCC(=O)NNC(=O)c4ccco4)n3C(C(C)C)=NC2S1
InChIInChI=1S/C19H22N6O3S2/c1-9(2)15-20-18-14(10(3)11(4)30-18)16-22-24-19(25(15)16)29-8-13(26)21-23-17(27)12-6-5-7-28-12/h5-7,9,14,18H,8H2,1-4H3,(H,21,26)(H,23,27)
InChIKeyFJRUPNFCPAGCGE-UHFFFAOYSA-N
XLogP2.79
TPSA114.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-yl)sulfanyl]acetyl]furan-2-carbohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-yl)sulfanyl]acetyl]furan-2-carbohydrazide?
The IUPAC name of N'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-yl)sulfanyl]acetyl]furan-2-carbohydrazide (CID 11590419) is N'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-yl)sulfanyl]acetyl]furan-2-carbohydrazide.
What is the SMILES notation for N'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-yl)sulfanyl]acetyl]furan-2-carbohydrazide?
The canonical SMILES for N'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-yl)sulfanyl]acetyl]furan-2-carbohydrazide is CC1=C(C)C2c3nnc(SCC(=O)NNC(=O)c4ccco4)n3C(C(C)C)=NC2S1.
What is the InChIKey of N'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-yl)sulfanyl]acetyl]furan-2-carbohydrazide?
The InChIKey is FJRUPNFCPAGCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S2/c1-9(2)15-20-18-14(10(3)11(4)30-18)16-22-24-19(25(15)16)29-8-13(26)21-23-17(27)12-6-5-7-28-12/h5-7,9,14,18H,8H2,1-4H3,(H,21,26)(H,23,27).
What are the key properties of N'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-yl)sulfanyl]acetyl]furan-2-carbohydrazide?
N'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-yl)sulfanyl]acetyl]furan-2-carbohydrazide has a molecular weight of 446.56 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-yl)sulfanyl]acetyl]furan-2-carbohydrazide is sourced from PubChem (CID 11590419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).