N-(4-bromophenyl)-3-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]propanamide

C16H23BrN4O3S — CID 111141413

IUPACN-(4-bromophenyl)-3-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(Br)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H23BrN4O3S/c1-2-18-16(21-14-8-10-25(23,24)11-14)19-9-7-15(22)20-13-5-3-12(17)4-6-13/h3-6,14H,2,7-11H2,1H3,(H,20,22)(H2,18,19,21)
InChIKeyDRQFZPVEEFZJNO-UHFFFAOYSA-N
MW431.36 g/mol
LogP1.52
Rot. Bonds6

About N-(4-bromophenyl)-3-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]propanamide

N-(4-bromophenyl)-3-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]propanamide (PubChem CID 111141413) has the molecular formula C16H23BrN4O3S and a molecular weight of 431.36 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]propanamide
PubChem CID111141413
Molecular FormulaC16H23BrN4O3S
Molecular Weight431.36 g/mol
Exact Mass430.07
IUPAC NameN-(4-bromophenyl)-3-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(Br)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H23BrN4O3S/c1-2-18-16(21-14-8-10-25(23,24)11-14)19-9-7-15(22)20-13-5-3-12(17)4-6-13/h3-6,14H,2,7-11H2,1H3,(H,20,22)(H2,18,19,21)
InChIKeyDRQFZPVEEFZJNO-UHFFFAOYSA-N
XLogP1.52
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143546
2-[[1-(4-bromophenyl)cyclopentyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792323
3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 110986085
3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110965403
2-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140615
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328420
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine
CID 111792356
2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143562
ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328419
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]propanamide?
The IUPAC name of N-(4-bromophenyl)-3-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]propanamide (CID 111141413) is N-(4-bromophenyl)-3-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]propanamide?
The canonical SMILES for N-(4-bromophenyl)-3-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]propanamide is CCN/C(=N\CCC(=O)Nc1ccc(Br)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(4-bromophenyl)-3-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]propanamide?
The InChIKey is DRQFZPVEEFZJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O3S/c1-2-18-16(21-14-8-10-25(23,24)11-14)19-9-7-15(22)20-13-5-3-12(17)4-6-13/h3-6,14H,2,7-11H2,1H3,(H,20,22)(H2,18,19,21).
What are the key properties of N-(4-bromophenyl)-3-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]propanamide?
N-(4-bromophenyl)-3-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]propanamide has a molecular weight of 431.36 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]propanamide is sourced from PubChem (CID 111141413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).