N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-methylbutanamide

C18H19Br2N3O3S — CID 4923138

IUPACN-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1Br
InChIInChI=1S/C18H19Br2N3O3S/c1-10(2)7-15(24)21-18(27)23-22-16(25)9-26-14-6-3-11-8-12(19)4-5-13(11)17(14)20/h3-6,8,10H,7,9H2,1-2H3,(H,22,25)(H2,21,23,24,27)
InChIKeyGCEBUXGHAAICQN-UHFFFAOYSA-N
MW517.24 g/mol
LogP3.81
Rot. Bonds5

About N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-methylbutanamide

N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-methylbutanamide (PubChem CID 4923138) 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]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-methylbutanamide
PubChem CID4923138
Molecular FormulaC18H19Br2N3O3S
Molecular Weight517.24 g/mol
Exact Mass514.95
IUPAC NameN-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1Br
InChIInChI=1S/C18H19Br2N3O3S/c1-10(2)7-15(24)21-18(27)23-22-16(25)9-26-14-6-3-11-8-12(19)4-5-13(11)17(14)20/h3-6,8,10H,7,9H2,1-2H3,(H,22,25)(H2,21,23,24,27)
InChIKeyGCEBUXGHAAICQN-UHFFFAOYSA-N
XLogP3.81
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.24
LogP ≤ 53.81
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]pentanamide
CID 4925812
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
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide
CID 4636278
N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-2-(1,6-dibromonaphthalen-2-yl)oxyacetohydrazide
CID 3335299
(E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6134934
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513120
N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3-(2-methylpropoxy)benzohydrazide
CID 17140455
N-[(4-bromo-3-chlorophenyl)carbamothioyl]-2-(1,6-dibromonaphthalen-2-yl)oxyacetamide
CID 5208760
(E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187389
2-(1,6-dibromonaphthalen-2-yl)oxy-N-(4-methoxyphenyl)acetamide
CID 3326030

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-methylbutanamide (CID 4923138) is N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-methylbutanamide is CC(C)CC(=O)NC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1Br.
What is the InChIKey of N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-methylbutanamide?
The InChIKey is GCEBUXGHAAICQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br2N3O3S/c1-10(2)7-15(24)21-18(27)23-22-16(25)9-26-14-6-3-11-8-12(19)4-5-13(11)17(14)20/h3-6,8,10H,7,9H2,1-2H3,(H,22,25)(H2,21,23,24,27).
What are the key properties of N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-methylbutanamide?
N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-methylbutanamide has a molecular weight of 517.24 g/mol, XLogP of 3.81, 5 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]-3-methylbutanamide is sourced from PubChem (CID 4923138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).