N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-3-methyl-N-methylidenebenzenecarboximidamide

C22H27N5OS — CID 145045171

IUPACN'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-3-methyl-N-methylidenebenzenecarboximidamide
SMILESC=N/C(=N\SCOc1cc(C)c(NC2=NCCCN2)cc1C)c1cccc(C)c1
InChIInChI=1S/C22H27N5OS/c1-15-7-5-8-18(11-15)21(23-4)27-29-14-28-20-13-16(2)19(12-17(20)3)26-22-24-9-6-10-25-22/h5,7-8,11-13H,4,6,9-10,14H2,1-3H3,(H2,24,25,26)/b27-21-
InChIKeyWSOXHBCSHDPTMD-MEFGMAGPSA-N
MW409.56 g/mol
LogP4.50
Rot. Bonds6

About N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-3-methyl-N-methylidenebenzenecarboximidamide

N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-3-methyl-N-methylidenebenzenecarboximidamide (PubChem CID 145045171) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-3-methyl-N-methylidenebenzenecarboximidamide.

Molecular Properties

Compound NameN'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-3-methyl-N-methylidenebenzenecarboximidamide
PubChem CID145045171
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC NameN'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-3-methyl-N-methylidenebenzenecarboximidamide
SMILESC=N/C(=N\SCOc1cc(C)c(NC2=NCCCN2)cc1C)c1cccc(C)c1
InChIInChI=1S/C22H27N5OS/c1-15-7-5-8-18(11-15)21(23-4)27-29-14-28-20-13-16(2)19(12-17(20)3)26-22-24-9-6-10-25-22/h5,7-8,11-13H,4,6,9-10,14H2,1-3H3,(H2,24,25,26)/b27-21-
InChIKeyWSOXHBCSHDPTMD-MEFGMAGPSA-N
XLogP4.50
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-3-methyl-N-methylidenebenzenecarboximidamide 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 N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-3-methyl-N-methylidenebenzenecarboximidamide?
The IUPAC name of N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-3-methyl-N-methylidenebenzenecarboximidamide (CID 145045171) is N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-3-methyl-N-methylidenebenzenecarboximidamide.
What is the SMILES notation for N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-3-methyl-N-methylidenebenzenecarboximidamide?
The canonical SMILES for N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-3-methyl-N-methylidenebenzenecarboximidamide is C=N/C(=N\SCOc1cc(C)c(NC2=NCCCN2)cc1C)c1cccc(C)c1.
What is the InChIKey of N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-3-methyl-N-methylidenebenzenecarboximidamide?
The InChIKey is WSOXHBCSHDPTMD-MEFGMAGPSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-15-7-5-8-18(11-15)21(23-4)27-29-14-28-20-13-16(2)19(12-17(20)3)26-22-24-9-6-10-25-22/h5,7-8,11-13H,4,6,9-10,14H2,1-3H3,(H2,24,25,26)/b27-21-.
What are the key properties of N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-3-methyl-N-methylidenebenzenecarboximidamide?
N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-3-methyl-N-methylidenebenzenecarboximidamide has a molecular weight of 409.56 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-3-methyl-N-methylidenebenzenecarboximidamide is sourced from PubChem (CID 145045171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).