3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

C17H24N4O4S — CID 119140846

IUPAC3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NC1CCOc2ccccc21
InChIInChI=1S/C17H24N4O4S/c18-17(21-14-6-9-25-15-4-2-1-3-13(14)15)19-8-5-16(22)20-12-7-10-26(23,24)11-12/h1-4,12,14H,5-11H2,(H,20,22)(H3,18,19,21)
InChIKeyUBKRUWLBCAUFLU-UHFFFAOYSA-N
MW380.47 g/mol
LogP0.11
Rot. Bonds5

About 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 119140846) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID119140846
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NC1CCOc2ccccc21
InChIInChI=1S/C17H24N4O4S/c18-17(21-14-6-9-25-15-4-2-1-3-13(14)15)19-8-5-16(22)20-12-7-10-26(23,24)11-12/h1-4,12,14H,5-11H2,(H,20,22)(H3,18,19,21)
InChIKeyUBKRUWLBCAUFLU-UHFFFAOYSA-N
XLogP0.11
TPSA122.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 94148995
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111893926
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 119140657
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]guanidine;hydroiodide
CID 111599933
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
2-[[amino-(cyclobutylamino)methylidene]amino]-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 122095961
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
3-amino-N-(3,4-dihydro-2H-chromen-4-yl)propanamide;hydrochloride
CID 119268905
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111599164
2-(2-chloroprop-2-enyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119147890
cyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide
CID 111810885

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 119140846) is 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is N/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NC1CCOc2ccccc21.
What is the InChIKey of 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is UBKRUWLBCAUFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c18-17(21-14-6-9-25-15-4-2-1-3-13(14)15)19-8-5-16(22)20-12-7-10-26(23,24)11-12/h1-4,12,14H,5-11H2,(H,20,22)(H3,18,19,21).
What are the key properties of 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 380.47 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 119140846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).