N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide

C18H19Br2N3O3S — CID 4925812

IUPACN-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1Br
InChIInChI=1S/C18H19Br2N3O3S/c1-2-3-4-15(24)21-18(27)23-22-16(25)10-26-14-8-5-11-9-12(19)6-7-13(11)17(14)20/h5-9H,2-4,10H2,1H3,(H,22,25)(H2,21,23,24,27)
InChIKeyDUZUJGZKFCOEHS-UHFFFAOYSA-N
MW517.24 g/mol
LogP3.96
Rot. Bonds6

About N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide

N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide (PubChem CID 4925812) has the molecular formula C18H19Br2N3O3S and a molecular weight of 517.24 g/mol. Its IUPAC name is N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide
PubChem CID4925812
Molecular FormulaC18H19Br2N3O3S
Molecular Weight517.24 g/mol
Exact Mass514.95
IUPAC NameN-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1Br
InChIInChI=1S/C18H19Br2N3O3S/c1-2-3-4-15(24)21-18(27)23-22-16(25)10-26-14-8-5-11-9-12(19)6-7-13(11)17(14)20/h5-9H,2-4,10H2,1H3,(H,22,25)(H2,21,23,24,27)
InChIKeyDUZUJGZKFCOEHS-UHFFFAOYSA-N
XLogP3.96
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.24
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-methylbutanamide
CID 4923138
N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 3307662
2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide
CID 3255660
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide
CID 5120117
5-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-2-hexoxybenzohydrazide
CID 17343536
N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-pentoxybenzohydrazide
CID 4935386
(E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6134934
3-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-hexoxybenzohydrazide
CID 4959647
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide
CID 4636278
(E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187389
N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-2-(1,6-dibromonaphthalen-2-yl)oxyacetohydrazide
CID 3335299
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513120

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide?
The IUPAC name of N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide (CID 4925812) is N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide.
What is the SMILES notation for N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide?
The canonical SMILES for N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide is CCCCC(=O)NC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1Br.
What is the InChIKey of N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide?
The InChIKey is DUZUJGZKFCOEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br2N3O3S/c1-2-3-4-15(24)21-18(27)23-22-16(25)10-26-14-8-5-11-9-12(19)6-7-13(11)17(14)20/h5-9H,2-4,10H2,1H3,(H,22,25)(H2,21,23,24,27).
What are the key properties of N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide?
N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide has a molecular weight of 517.24 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide is sourced from PubChem (CID 4925812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).