2-[4-[3-[[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2,5-thiadiazol-2-yl]amino]phenyl]-1,3-thiazol-2-yl]guanidine

C22H29N9O3S3 — CID 88743934

IUPAC2-[4-[3-[[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2,5-thiadiazol-2-yl]amino]phenyl]-1,3-thiazol-2-yl]guanidine
SMILESCN(C)Cc1ccc(CSCCNN2C=CN(Nc3cccc(-c4csc(N=C(N)N)n4)c3)S2(=O)=O)o1
InChIInChI=1S/C22H29N9O3S3/c1-29(2)13-18-6-7-19(34-18)14-35-11-8-25-30-9-10-31(37(30,32)33)28-17-5-3-4-16(12-17)20-15-36-22(26-20)27-21(23)24/h3-7,9-10,12,15,25,28H,8,11,13-14H2,1-2H3,(H4,23,24,26,27)
InChIKeyNUXKTSHBZLNOSR-UHFFFAOYSA-N
MW563.74 g/mol
LogP2.47
Rot. Bonds12

About 2-[4-[3-[[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2,5-thiadiazol-2-yl]amino]phenyl]-1,3-thiazol-2-yl]guanidine

2-[4-[3-[[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2,5-thiadiazol-2-yl]amino]phenyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 88743934) has the molecular formula C22H29N9O3S3 and a molecular weight of 563.74 g/mol. Its IUPAC name is 2-[4-[3-[[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2,5-thiadiazol-2-yl]amino]phenyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[3-[[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2,5-thiadiazol-2-yl]amino]phenyl]-1,3-thiazol-2-yl]guanidine
PubChem CID88743934
Molecular FormulaC22H29N9O3S3
Molecular Weight563.74 g/mol
Exact Mass563.16
IUPAC Name2-[4-[3-[[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2,5-thiadiazol-2-yl]amino]phenyl]-1,3-thiazol-2-yl]guanidine
SMILESCN(C)Cc1ccc(CSCCNN2C=CN(Nc3cccc(-c4csc(N=C(N)N)n4)c3)S2(=O)=O)o1
InChIInChI=1S/C22H29N9O3S3/c1-29(2)13-18-6-7-19(34-18)14-35-11-8-25-30-9-10-31(37(30,32)33)28-17-5-3-4-16(12-17)20-15-36-22(26-20)27-21(23)24/h3-7,9-10,12,15,25,28H,8,11,13-14H2,1-2H3,(H4,23,24,26,27)
InChIKeyNUXKTSHBZLNOSR-UHFFFAOYSA-N
XLogP2.47
TPSA158.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.74
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[4-[3-[[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2,5-thiadiazol-2-yl]amino]phenyl]-1,3-thiazol-2-yl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2,5-thiadiazol-2-yl]amino]phenyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[3-[[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2,5-thiadiazol-2-yl]amino]phenyl]-1,3-thiazol-2-yl]guanidine (CID 88743934) is 2-[4-[3-[[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2,5-thiadiazol-2-yl]amino]phenyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[3-[[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2,5-thiadiazol-2-yl]amino]phenyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[3-[[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2,5-thiadiazol-2-yl]amino]phenyl]-1,3-thiazol-2-yl]guanidine is CN(C)Cc1ccc(CSCCNN2C=CN(Nc3cccc(-c4csc(N=C(N)N)n4)c3)S2(=O)=O)o1.
What is the InChIKey of 2-[4-[3-[[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2,5-thiadiazol-2-yl]amino]phenyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is NUXKTSHBZLNOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O3S3/c1-29(2)13-18-6-7-19(34-18)14-35-11-8-25-30-9-10-31(37(30,32)33)28-17-5-3-4-16(12-17)20-15-36-22(26-20)27-21(23)24/h3-7,9-10,12,15,25,28H,8,11,13-14H2,1-2H3,(H4,23,24,26,27).
What are the key properties of 2-[4-[3-[[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2,5-thiadiazol-2-yl]amino]phenyl]-1,3-thiazol-2-yl]guanidine?
2-[4-[3-[[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2,5-thiadiazol-2-yl]amino]phenyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 563.74 g/mol, XLogP of 2.47, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2,5-thiadiazol-2-yl]amino]phenyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 88743934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).