N-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C18H25N5OS2 — CID 111299283

IUPACN-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESC/N=C(\NCCNC(=O)c1scnc1C)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C18H25N5OS2/c1-13-16(26-12-22-13)17(24)20-9-10-21-18(19-2)23(3)11-14-5-7-15(25-4)8-6-14/h5-8,12H,9-11H2,1-4H3,(H,19,21)(H,20,24)
InChIKeyIOWYITOSJGFNNL-UHFFFAOYSA-N
MW391.57 g/mol
LogP2.61
Rot. Bonds7

About N-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 111299283) has the molecular formula C18H25N5OS2 and a molecular weight of 391.57 g/mol. Its IUPAC name is N-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID111299283
Molecular FormulaC18H25N5OS2
Molecular Weight391.57 g/mol
Exact Mass391.15
IUPAC NameN-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESC/N=C(\NCCNC(=O)c1scnc1C)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C18H25N5OS2/c1-13-16(26-12-22-13)17(24)20-9-10-21-18(19-2)23(3)11-14-5-7-15(25-4)8-6-14/h5-8,12H,9-11H2,1-4H3,(H,19,21)(H,20,24)
InChIKeyIOWYITOSJGFNNL-UHFFFAOYSA-N
XLogP2.61
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.57
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111299993
N-[2-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111300159
3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299093
methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate
CID 111299071
4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111298816
N-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide
CID 111299141
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111282883
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299247
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111282882
2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111299181
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299246
3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111298841

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 111299283) is N-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is C/N=C(\NCCNC(=O)c1scnc1C)N(C)Cc1ccc(SC)cc1.
What is the InChIKey of N-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is IOWYITOSJGFNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS2/c1-13-16(26-12-22-13)17(24)20-9-10-21-18(19-2)23(3)11-14-5-7-15(25-4)8-6-14/h5-8,12H,9-11H2,1-4H3,(H,19,21)(H,20,24).
What are the key properties of N-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 391.57 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 111299283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).