3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

C15H25N5O3S2 — CID 109423984

IUPAC3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESC/N=C(/NCCC(=O)NC1CCS(=O)(=O)C1)N(C)Cc1csc(C)n1
InChIInChI=1S/C15H25N5O3S2/c1-11-18-13(9-24-11)8-20(3)15(16-2)17-6-4-14(21)19-12-5-7-25(22,23)10-12/h9,12H,4-8,10H2,1-3H3,(H,16,17)(H,19,21)
InChIKeyYXJQYYISRYMJTR-UHFFFAOYSA-N
MW387.53 g/mol
LogP0.15
Rot. Bonds6

About 3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 109423984) has the molecular formula C15H25N5O3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID109423984
Molecular FormulaC15H25N5O3S2
Molecular Weight387.53 g/mol
Exact Mass387.14
IUPAC Name3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESC/N=C(/NCCC(=O)NC1CCS(=O)(=O)C1)N(C)Cc1csc(C)n1
InChIInChI=1S/C15H25N5O3S2/c1-11-18-13(9-24-11)8-20(3)15(16-2)17-6-4-14(21)19-12-5-7-25(22,23)10-12/h9,12H,4-8,10H2,1-3H3,(H,16,17)(H,19,21)
InChIKeyYXJQYYISRYMJTR-UHFFFAOYSA-N
XLogP0.15
TPSA103.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111271435
3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 109421546
3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111299639
3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111273215
3-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 109420958
N-(4-bromo-2-methylphenyl)-3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 109423505
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420918
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422243
3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422304
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420853
3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424481

Frequently Asked Questions

What is the IUPAC name of 3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 109423984) is 3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is C/N=C(/NCCC(=O)NC1CCS(=O)(=O)C1)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is YXJQYYISRYMJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3S2/c1-11-18-13(9-24-11)8-20(3)15(16-2)17-6-4-14(21)19-12-5-7-25(22,23)10-12/h9,12H,4-8,10H2,1-3H3,(H,16,17)(H,19,21).
What are the key properties of 3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 387.53 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 109423984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).